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
Similar Structures

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

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 Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - 6V, Negativesplash10-0002-0900000000-fffb3a4c848b2a0dd10a2021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-e82eff1b272d62124d452016-08-02View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-6719525fa8c09d546ab82016-08-02View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxu-5900000000-339ef11a0a1b20fab4472016-08-02View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-2eafa61b506b198e6d872016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-b8aeb67e44838d074a0a2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-5900000000-421d3edef6a74ac871c62016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-52879b1c24e4e827f43a2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-39903a20e890e6c55a272021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01xw-9500000000-04fb799eee300bb0ff592021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-65490e650f013cfe115e2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1900000000-25a1dd3e12969e3c64512021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-9500000000-738460d14bd58c7538142021-09-22View Spectrum

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

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