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

• ChemBase ID: 803333
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: c12oc(nc1cc(cc2)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)C(=O)O
• InChI: InChI=1S/C9H7NO3/c1-5-2-3-7-6(4-5)10-8(13-7)9(11)12/h2-4H,1H3,(H,11,12)
• InChIKey: XAQPBOKLRYZEMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,3-benzoxazole-2-carboxylic acid
• IUPAC Traditional name: 5-methyl-1,3-benzoxazole-2-carboxylic acid
• Synonyms: 5-METHYL-1,3-BENZOXAZOLE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 49559-66-2

CALCULATED PROPERTIES

• Acid pKa: 2.684688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8709019
• LogD (pH = 7.4): -1.6336379
• Log P: 1.8684146
• Molar Refractivity: 44.4977 cm^3
• Polarizability: 17.94333 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%