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

• ChemBase ID: 804924
• Molecular Formular: C9H7NO4
• Molecular Mass: 193.15618
• Monoisotopic Mass: 193.03750771
• SMILES: c12oc(nc1cc(cc2)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)nc(o2)C(=O)O
• InChI: InChI=1S/C9H7NO4/c1-13-5-2-3-7-6(4-5)10-8(14-7)9(11)12/h2-4H,1H3,(H,11,12)
• InChIKey: SNQUKJWKYRHONV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1,3-benzoxazole-2-carboxylic acid
• IUPAC Traditional name: 5-methoxy-1,3-benzoxazole-2-carboxylic acid
• Synonyms: 5-METHOXY-BENZOOXAZOLE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 49559-68-4

CALCULATED PROPERTIES

• Acid pKa: 2.6857755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5410854
• LogD (pH = 7.4): -2.304664
• Log P: 1.1973219
• Molar Refractivity: 45.9197 cm^3
• Polarizability: 18.728853 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%