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
Similar Structures

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

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 Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-28cb5d5dabfbd4444d162016-08-02View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-68360d67f7e58d4e47ce2016-08-02View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-3ef23435b09f8a06712b2016-08-02View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-6470f4530d4a76a20c872016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-2b15491c747ad923c14b2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-47c3f0d3c33c155d00d92016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-dfaff11718b97e70ed952021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-053r-0900000000-efbd7e2e5f22a71e7a7e2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-1900000000-92ff3f1b4473100dd6bb2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-0900000000-5745440511be52fb47fa2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-2a9c164d4c68d91f91332021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-9300000000-7116d2292c1e693cf11b2021-09-22View 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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