2-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetic acid

• ChemBase ID: 18072
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(=O)oc2c1cc(C)cc2
• InChI: InChI=1S/C10H9NO4/c1-6-2-3-8-7(4-6)11(5-9(12)13)10(14)15-8/h2-4H,5H2,1H3,(H,12,13)
• InChIKey: JJMSSIVSZNVZFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetic acid
• IUPAC Traditional name: (5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetic acid
• Synonyms: (5-Methyl-2-oxo-benzooxazol-3-yl)-acetic acid; (5-Methyl-2-oxo-1,3-benzoxazol-3(2H)-yl)acetic acid

Database IDs

• CAS Number: 767304-83-6
• MDL Number: MFCD04358106
• PubChem SID: 160981379
• PubChem CID: 2145484

CALCULATED PROPERTIES

• Acid pKa: 3.4457326
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8566841
• LogD (pH = 7.4): -2.2037969
• Log P: 1.1870974
• Molar Refractivity: 50.5059 cm^3
• Polarizability: 19.364376 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.204

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%