2-Benzoxazolinone
precursor
Showing entry for 2-Benzoxazolinone
Identification
- PhytoHub ID
- PHUB002289
- Name
- 2-Benzoxazolinone
- Systematic Name
- 3H-1,3-benzoxazol-2-one
- Synonyms
- 2-Benzoxazolol
- Benzoxazol-2-one
- BOA
- CAS Number
- 59-49-4
- Average Mass
- 135.122
- Monoisotopic Mass
- 135.032028405
- Chemical Formula
- C7H5NO2
- IUPAC Name
- 1,3-benzoxazol-2-ol
- InChI Key
- ASSKVPFEZFQQNQ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
- SMILES
OC1=NC2=CC=CC=C2O1
- Structure
Structure for 2-Benzoxazolinone
Calculated Properties
- Solubility (ALOGPS)
- 2.09e+01 g/l
- LogS (ALOGPS)
- -0.81
- LogP (ALOGPS)
- 1.96
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 0
- Polar Surface Area
- 46.260000000000005
- Refractivity
- 34.1773
- Polarizability
- 12.93260114698569
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.246536416534629
- pKa (strongest acidic)
- 8.021842367905553
- 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
- ["Azacyclic compounds", "Benzenoids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Organonitrogen compounds", "Organooxygen compounds", "Organopnictogen compounds", "Oxacyclic compounds", "Oxazoles"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aromatic heteropolycyclic compound", "Azacycle", "Azole", "Benzenoid", "Benzoxazolone", "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 | (26.00252462,1.165842316);(27.01034922,1.196275854);(27.99436552,1.652513452);(29.00219012,1.21763967);(39.02292522,1.219474007);(47.99945142,1.219792405);(49.00727602,1.26423587);(50.01510062,1.565169692);(75.01034922,1.266359045);(76.01817382,1.017379519);(79.04164762,1.538398973);(85.01582662,1.518351786);(107.0001774,3.559975552);(107.0365617,11.2952946);(108.008002,1.00419594);(109.0158266,3.728415144);(110.0236512,2.188681412);(119.0001774,1.932206323);(120.008002,1.826312437);(135.0314758,36.03593322);(136.0345871,3.010218548) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (26.00252462,1.165842316);(27.01034922,1.196275854);(27.99436552,1.652513452);(29.00219012,1.21763967);(39.02292522,1.219474007);(47.99945142,1.219792405);(49.00727602,1.26423587);(50.01510062,1.565169692);(75.01034922,1.266359045);(76.01817382,1.017379519);(79.04164762,1.538398973);(85.01582662,1.518351786);(107.0001774,3.559975552);(107.0365617,11.2952946);(108.008002,1.00419594);(109.0158266,3.728415144);(110.0236512,2.188681412);(119.0001774,1.932206323);(120.008002,1.826312437);(135.0314758,36.03593322);(136.0345871,3.010218548) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01838972,0.0001851972);(44.01363868,0.0050222286);(51.0234751,0.0312237809);(67.01838972,0.0012910153);(93.03403978,8.577431318);(110.0242034,0.0885685766);(136.0398534,91.29627788) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,0.0024101136);(44.01363868,0.0046677456);(51.0234751,0.2591532363);(67.01838972,0.015347974);(93.03403978,12.8762271);(110.0242034,0.8128079351);(136.0398534,86.02938589) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,0.2260644119);(44.01363868,0.2413103357);(51.0234751,14.6405057);(67.01838972,1.878084583);(93.03403978,82.6683998);(110.0242034,0.1262313165);(136.0398534,0.2194038512) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (40.01872406,0.0003744356);(41.99798862,8.827983348);(49.00782503,0.0004229283);(64.01872406,0.0014535328);(65.00273965,0.0001636289);(65.99798862,0.0004182433);(84.0085533,0.0456503805);(91.01838972,0.3974439589);(108.0085533,0.1920559189);(134.0242034,90.53403362) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (40.01872406,0.0015021964);(41.99798862,1.028106337);(49.00782503,0.0188089841);(64.01872406,0.0140382053);(65.00273965,0.0008065876);(65.99798862,0.0043632416);(84.0085533,0.126192127);(91.01838972,0.326684406);(108.0085533,1.58219586);(134.0242034,96.89730205) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (40.01872406,0.176646456);(41.99798862,85.03118523);(49.00782503,1.772357037);(64.01872406,0.0978194939);(65.00273965,0.3214123468);(65.99798862,0.3249053084);(84.0085533,0.6078119908);(91.01838972,3.816660946);(108.0085533,3.561826838);(134.0242034,4.289374351) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (134.02475,100.0);(134.02475,100.0);(134.02475,100.0);(134.02475,100.0);(134.02475,100.0);(134.02475,100.0);(134.02475,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (106.02984,94.55);(106.02984,94.55);(106.02984,94.55);(106.02984,94.55);(134.02475,100.0);(134.02475,100.0);(134.02475,100.0);(134.02475,100.0);(134.02475,100.0);(134.02475,100.0);(134.02475,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (64.01927,16.78);(65.99854,8.3);(84.0091,8.88);(84.0091,8.88);(84.0091,8.88);(84.0091,8.88);(106.02984,96.35);(106.02984,96.35);(106.02984,96.35);(106.02984,96.35);(108.0091,13.31);(108.0091,13.31);(108.0091,13.31);(108.0091,13.31);(108.0091,13.31);(108.0091,13.31);(134.02475,100.0);(134.02475,100.0);(134.02475,100.0);(134.02475,100.0);(134.02475,100.0);(134.02475,100.0);(134.02475,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (108.04439,65.16);(108.04439,65.16);(108.04439,65.16);(108.04439,65.16);(136.0393,100.0);(136.0393,100.0);(136.0393,100.0);(136.0393,100.0);(136.0393,100.0);(136.0393,100.0);(136.0393,100.0);(136.0393,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (108.04439,44.18);(108.04439,44.18);(108.04439,44.18);(108.04439,44.18);(136.0393,100.0);(136.0393,100.0);(136.0393,100.0);(136.0393,100.0);(136.0393,100.0);(136.0393,100.0);(136.0393,100.0);(136.0393,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,24.96);(51.02293,19.0);(53.03858,14.35);(78.03383,10.99);(79.01784,8.55);(80.04948,100.0);(108.04439,55.08);(108.04439,55.08);(108.04439,55.08);(108.04439,55.08);(120.008,7.54);(120.008,7.54);(120.008,7.54);(120.008,7.54);(120.008,7.54);(136.0393,10.25);(136.0393,10.25);(136.0393,10.25);(136.0393,10.25);(136.0393,10.25);(136.0393,10.25);(136.0393,10.25);(136.0393,10.25) |
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