6-Methoxy-2-benzoxazolinone
precursor
Showing entry for 6-Methoxy-2-benzoxazolinone
Identification
- PhytoHub ID
- PHUB002291
- Name
- 6-Methoxy-2-benzoxazolinone
- Systematic Name
- 6-methoxy-3H-1,3-benzoxazol-2-one
- Synonyms
- Coixol
- MBOA
- CAS Number
- 532-91-2
- Average Mass
- 165.148
- Monoisotopic Mass
- 165.042593089
- Chemical Formula
- C8H7NO3
- IUPAC Name
- 6-methoxy-1,3-benzoxazol-2-ol
- InChI Key
- MKMCJLMBVKHUMS-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H7NO3/c1-11-5-2-3-6-7(4-5)12-8(10)9-6/h2-4H,1H3,(H,9,10)
- SMILES
COC1=CC2=C(C=C1)N=C(O)O2
- Structure
Structure for 6-Methoxy-2-benzoxazolinone
Calculated Properties
- Solubility (ALOGPS)
- 1.23e+01 g/l
- LogS (ALOGPS)
- -1.13
- LogP (ALOGPS)
- 1.82
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 1
- Polar Surface Area
- 55.49000000000001
- Refractivity
- 40.6405
- Polarizability
- 15.98928960843918
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.013412426303942
- pKa (strongest acidic)
- 8.1354349653664
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Miscellaneous N-containing compounds
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzoxazoles
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Benzoxazolones
- Direct Parent Name
- Benzoxazolones
- Alternative Parent Names
- ["Alkyl aryl ethers", "Anisoles", "Azacyclic compounds", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Organonitrogen compounds", "Organopnictogen compounds", "Oxacyclic compounds", "Oxazoles"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Azacycle", "Azole", "Benzenoid", "Benzoxazolone", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Oxacycle", "Oxazole"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (43.00526332,2.541616347);(44.01308792,1.370280564);(51.01034922,1.066344337);(54.03382302,0.8587937891);(85.01582662,1.037290989);(94.04131312,0.9808880307);(96.00800202,1.5639207);(97.01582662,0.8262791322);(107.0001774,1.094607151);(108.008002,1.349664577);(109.0158266,1.856045925);(110.0236512,1.162346563);(111.0314758,1.493109572);(112.0393004,0.9026305584);(119.0001774,1.003824281);(120.008002,1.643842993);(121.0158266,2.654147457);(121.0522109,5.945508424);(122.0236512,2.988501332);(122.0362272,5.011001741);(123.0440518,1.498915358);(135.0314758,3.510240797);(136.0393004,1.579513958);(137.047125,4.651237604);(147.0314758,1.466698558);(148.0393004,1.012874136);(149.0107407,1.844595277);(150.0185653,3.789704273);(164.0342145,1.345727922);(165.0420391,8.777792353);(166.0451933,0.8374248117) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (43.00526332,2.541616347);(44.01308792,1.370280564);(51.01034922,1.066344337);(54.03382302,0.8587937891);(85.01582662,1.037290989);(94.04131312,0.9808880307);(96.00800202,1.5639207);(97.01582662,0.8262791322);(107.0001774,1.094607151);(108.008002,1.349664577);(109.0158266,1.856045925);(110.0236512,1.162346563);(111.0314758,1.493109572);(112.0393004,0.9026305584);(119.0001774,1.003824281);(120.008002,1.643842993);(121.0158266,2.654147457);(121.0522109,5.945508424);(122.0236512,2.988501332);(122.0362272,5.011001741);(123.0440518,1.498915358);(135.0314758,3.510240797);(136.0393004,1.579513958);(137.047125,4.651237604);(147.0314758,1.466698558);(148.0393004,1.012874136);(149.0107407,1.844595277);(150.0185653,3.789704273);(164.0342145,1.345727922);(165.0420391,8.777792353);(166.0451933,0.8374248117) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (43.00526332,2.541616347);(44.01308792,1.370280564);(51.01034922,1.066344337);(54.03382302,0.8587937891);(85.01582662,1.037290989);(94.04131312,0.9808880307);(96.00800202,1.5639207);(97.01582662,0.8262791322);(107.0001774,1.094607151);(108.008002,1.349664577);(109.0158266,1.856045925);(110.0236512,1.162346563);(111.0314758,1.493109572);(112.0393004,0.9026305584);(119.0001774,1.003824281);(120.008002,1.643842993);(121.0158266,2.654147457);(121.0522109,5.945508424);(122.0236512,2.988501332);(122.0362272,5.011001741);(123.0440518,1.498915358);(135.0314758,3.510240797);(136.0393004,1.579513958);(137.047125,4.651237604);(147.0314758,1.466698558);(148.0393004,1.012874136);(149.0107407,1.844595277);(150.0185653,3.789704273);(164.0342145,1.345727922);(165.0420391,8.777792353);(166.0451933,0.8374248117) | |
| LC-MS/MS | Not Available | Negative | Not Available | View Spectrum | (97.30328,7.95);(149.01146,100.0);(150.01314,7.95);(164.0325,6.06) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | low | View Spectrum | (97.30328,0.07907908);(149.01146,1.0);(150.01314,0.07907908);(150.02065,0.06106106);(164.0325,0.06106106) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | low | View Spectrum | (97.30328,0.07954545);(149.01146,1.0);(150.01314,0.07954545);(150.02065,0.06060606);(164.0325,0.06060606) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | low | View Spectrum | (97.303,0.08);(149.011,1.0);(150.013,0.08);(150.021,0.061);(164.032,0.061) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (17.03912516,0.0346898753);(27.0234751,0.0005621439);(44.01363868,0.000013443);(51.0234751,0.000073807);(57.03403978,0.108998047);(67.01838972,0.0008472076);(93.03403978,0.0021529292);(96.04493881,0.0000300456);(110.0242034,0.238798353);(122.0242034,0.0006787455);(124.0034679,0.000624327);(136.0398534,1.391964466);(140.0347681,0.4393953683);(150.019118,0.4976829002);(166.0504181,97.28348834) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (17.03912516,0.013385917);(27.0234751,0.0004924872);(44.01363868,0.0000056157);(51.0234751,0.0064628391);(57.03403978,0.2352412104);(67.01838972,0.0024200431);(93.03403978,0.2577272902);(96.04493881,0.0030192884);(110.0242034,0.3142238956);(122.0242034,0.0010194704);(124.0034679,0.0014374679);(136.0398534,1.37996252);(140.0347681,0.1738582417);(150.019118,1.477462357);(166.0504181,96.13328136) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (17.03912516,0.2336361939);(27.0234751,0.2340638825);(44.01363868,0.567349087);(51.0234751,0.6287239893);(57.03403978,1.373888568);(67.01838972,13.93193642);(93.03403978,18.94590001);(96.04493881,0.2753552649);(110.0242034,10.38343547);(122.0242034,0.5737015264);(124.0034679,1.711517557);(136.0398534,9.183028972);(140.0347681,2.256058592);(150.019118,29.10325822);(166.0504181,10.59814625) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.0675557164);(25.00782503,0.0001541104);(41.99798862,0.0255812672);(49.00782503,0.0000085094);(55.01838972,0.0512943113);(65.00273965,0.0000250658);(84.0085533,0.0000483365);(91.01838972,0.0063704446);(94.02928875,0.0034878307);(108.0085533,0.0215108868);(120.0085533,0.0000739065);(121.9878179,0.0015208274);(134.0242034,1.069229756);(138.019118,0.2791296537);(148.0034679,1.015460688);(164.0347681,97.45854869) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.2009828029);(25.00782503,0.0003879986);(41.99798862,0.0237010216);(49.00782503,0.0003151975);(55.01838972,0.0628075477);(65.00273965,0.0009946297);(84.0085533,0.0023245524);(91.01838972,0.0053306454);(94.02928875,0.0336086731);(108.0085533,1.990886647);(120.0085533,0.0051187973);(121.9878179,0.0215625924);(134.0242034,3.882848411);(138.019118,0.7351323097);(148.0034679,14.19122655);(164.0347681,78.84277162) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (15.0234751,0.3309459585);(25.00782503,0.6251580528);(41.99798862,22.32025272);(49.00782503,0.393440728);(55.01838972,8.852574124);(65.00273965,0.2561525768);(84.0085533,0.6683530546);(91.01838972,0.232565203);(94.02928875,2.388611966);(108.0085533,6.644099188);(120.0085533,0.3221433519);(121.9878179,0.9246184994);(134.0242034,5.168796466);(138.019118,1.713557746);(148.0034679,44.55083156);(164.0347681,4.607898808) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (166.04987,100.0);(166.04987,100.0);(166.04987,100.0);(166.04987,100.0);(166.04987,100.0);(166.04987,100.0);(166.04987,100.0);(166.04987,100.0);(166.04987,100.0);(166.04987,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (122.06004,24.06);(122.06004,24.06);(122.06004,24.06);(138.05495,14.37);(138.05495,14.37);(138.05495,14.37);(138.05495,14.37);(138.05495,14.37);(138.05495,14.37);(138.05495,14.37);(138.05495,14.37);(138.05495,14.37);(138.05495,14.37);(138.05495,14.37);(138.05495,14.37);(138.05495,14.37);(166.04987,100.0);(166.04987,100.0);(166.04987,100.0);(166.04987,100.0);(166.04987,100.0);(166.04987,100.0);(166.04987,100.0);(166.04987,100.0);(166.04987,100.0);(166.04987,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03858,8.86);(44.01309,12.09);(54.03383,16.34);(69.03349,15.22);(69.03349,15.22);(69.03349,15.22);(78.03383,59.96);(81.03349,17.11);(81.03349,17.11);(82.02874,14.31);(82.02874,14.31);(93.03349,9.75);(94.02874,32.04);(94.02874,32.04);(94.02874,32.04);(94.06513,40.57);(95.04914,100.0);(95.04914,100.0);(95.04914,100.0);(96.04439,11.62);(110.02365,22.01);(110.02365,22.01);(110.02365,22.01);(110.02365,22.01);(110.02365,22.01);(110.02365,22.01);(110.02365,22.01);(110.06004,18.79);(110.06004,18.79);(112.0393,20.9);(112.0393,20.9);(112.0393,20.9);(112.0393,20.9);(112.0393,20.9);(120.04439,13.98);(120.04439,13.98);(120.04439,13.98);(122.06004,37.68);(122.06004,37.68);(122.06004,37.68);(123.04406,19.03);(123.04406,19.03);(123.04406,19.03);(123.04406,19.03);(123.04406,19.03);(136.0393,9.75);(136.0393,9.75);(136.0393,9.75);(138.05495,26.27);(138.05495,26.27);(138.05495,26.27);(138.05495,26.27);(138.05495,26.27);(138.05495,26.27);(138.05495,26.27);(138.05495,26.27);(138.05495,26.27);(138.05495,26.27);(138.05495,26.27);(138.05495,26.27);(138.05495,26.27);(148.0393,10.97);(148.0393,10.97);(148.0393,10.97);(150.01857,9.76);(150.01857,9.76);(150.01857,9.76);(164.03422,8.91);(164.03422,8.91) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (164.03532,100.0);(164.03532,100.0);(164.03532,100.0);(164.03532,100.0);(164.03532,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (41.99854,18.75);(136.0404,16.44);(136.0404,16.44);(136.0404,16.44);(136.0404,16.44);(136.0404,16.44);(148.00402,29.82);(148.00402,29.82);(148.00402,29.82);(164.03532,100.0);(164.03532,100.0);(164.03532,100.0);(164.03532,100.0);(164.03532,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,51.37);(41.99854,98.36);(68.9982,23.01);(76.01927,60.99);(120.0091,100.0);(120.0091,100.0);(120.0091,100.0);(148.00402,38.35);(148.00402,38.35);(148.00402,38.35) |
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available