2-methyl-1,3-benzoxazole-7-carboxylic acid

• ChemBase ID: 76719
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: n1c(oc2c1cccc2C(=O)O)C
• Canonical SMILES: Cc1nc2c(o1)c(ccc2)C(=O)O
• InChI: InChI=1S/C9H7NO3/c1-5-10-7-4-2-3-6(9(11)12)8(7)13-5/h2-4H,1H3,(H,11,12)
• InChIKey: KDPOFQJHFWJFCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-benzoxazole-7-carboxylic acid
• IUPAC Traditional name: 2-methyl-1,3-benzoxazole-7-carboxylic acid
• Synonyms: 2-Methylbenzo[d]oxazole-7-carboxylic acid; 2-Methyl-1,3-benzoxazole-7-carboxylic acid

Database IDs

• CAS Number: 52395-92-3
• MDL Number: MFCD03308601
• PubChem SID: 162041622
• PubChem CID: 594709

CALCULATED PROPERTIES

• Acid pKa: 3.0292618
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3359095
• LogD (pH = 7.4): -2.3705814
• Log P: 1.1005131
• Molar Refractivity: 44.42 cm^3
• Polarizability: 17.933538 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%