2-methyl-1,3-benzoxazole-6-carboxylic acid

• ChemBase ID: 68393
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: o1c(nc2c1cc(cc2)C(=O)O)C
• Canonical SMILES: Cc1nc2c(o1)cc(cc2)C(=O)O
• InChI: InChI=1S/C9H7NO3/c1-5-10-7-3-2-6(9(11)12)4-8(7)13-5/h2-4H,1H3,(H,11,12)
• InChIKey: GFYDDTFAVDJJAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-benzoxazole-6-carboxylic acid
• IUPAC Traditional name: 2-methyl-1,3-benzoxazole-6-carboxylic acid
• Synonyms: 2-Methyl-1,3-benzoxazole-6-carboxylic acid

Database IDs

• CAS Number: 13452-14-7
• MDL Number: MFCD07787266
• PubChem SID: 162034124
• PubChem CID: 18475689

CALCULATED PROPERTIES

• Acid pKa: 3.601271
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7939503
• LogD (pH = 7.4): -2.2422013
• Log P: 1.1005131
• Molar Refractivity: 44.42 cm^3
• Polarizability: 17.9287 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%