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

• ChemBase ID: 803332
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: c12oc(nc1ccc(c2)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)oc(n2)C(=O)O
• InChI: InChI=1S/C9H7NO3/c1-5-2-3-6-7(4-5)13-8(10-6)9(11)12/h2-4H,1H3,(H,11,12)
• InChIKey: SAIZHTVMICFHFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1,3-benzoxazole-2-carboxylic acid
• IUPAC Traditional name: 6-methyl-1,3-benzoxazole-2-carboxylic acid
• Synonyms: 6-METHYL-1,3-BENZOXAZOLE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 944907-33-9

CALCULATED PROPERTIES

• Acid pKa: 2.6847525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.87084574
• LogD (pH = 7.4): -1.6336337
• Log P: 1.8684146
• Molar Refractivity: 44.4977 cm^3
• Polarizability: 17.943296 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%