methyl 2-methyl-1,3-benzoxazole-6-carboxylate

• ChemBase ID: 795996
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: c12oc(nc1ccc(c2)C(=O)OC)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)oc(n2)C
• InChI: InChI=1S/C10H9NO3/c1-6-11-8-4-3-7(10(12)13-2)5-9(8)14-6/h3-5H,1-2H3
• InChIKey: CIGMBXJEQUHKPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-1,3-benzoxazole-6-carboxylate
• IUPAC Traditional name: methyl 2-methyl-1,3-benzoxazole-6-carboxylate
• Synonyms: methyl 2-methylbenzoxazole-6-carboxylate; 6-Benzoxazolecarboxylic acid, 2-methyl-, methyl ester

Database IDs

• CAS Number: 136663-23-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.446403
• LogD (pH = 7.4): 1.4464071
• Log P: 1.4464071
• Molar Refractivity: 49.1891 cm^3
• Polarizability: 20.014132 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%