methyl 5-methoxy-1,3-benzoxazole-2-carboxylate

• ChemBase ID: 799304
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: c12oc(nc1cc(cc2)OC)C(=O)OC
• Canonical SMILES: COc1ccc2c(c1)nc(o2)C(=O)OC
• InChI: InChI=1S/C10H9NO4/c1-13-6-3-4-8-7(5-6)11-9(15-8)10(12)14-2/h3-5H,1-2H3
• InChIKey: MGZDRAKFWQDAIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methoxy-1,3-benzoxazole-2-carboxylate
• IUPAC Traditional name: methyl 5-methoxy-1,3-benzoxazole-2-carboxylate
• Synonyms: 5-Methoxy-benzooxazole-2-carboxylic acid methyl ester

Database IDs

• CAS Number: 49559-57-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.543216
• LogD (pH = 7.4): 1.543216
• Log P: 1.343216
• Molar Refractivity: 50.6888 cm^3
• Polarizability: 20.80404 Å^3
• Polar Surface Area: 61.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%