methyl 2-methyl-1,3-benzoxazole-7-carboxylate

• ChemBase ID: 88436
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: o1c(nc2c1c(ccc2)C(=O)OC)C
• Canonical SMILES: COC(=O)c1cccc2c1oc(n2)C
• InChI: InChI=1S/C10H9NO3/c1-6-11-8-5-3-4-7(9(8)14-6)10(12)13-2/h3-5H,1-2H3
• InChIKey: OIGKYABHRCSYSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-1,3-benzoxazole-7-carboxylate
• IUPAC Traditional name: methyl 2-methyl-1,3-benzoxazole-7-carboxylate
• Synonyms: 7-(Methoxycarbonyl)-2-methyl-1,3-benzoxazole; Methyl 2-methyl-1,3-benzoxazole-7-carboxylate

Database IDs

• PubChem SID: 162104589
• PubChem CID: 28875319

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4464062
• LogD (pH = 7.4): 1.4464071
• Log P: 1.4464071
• Molar Refractivity: 49.1891 cm^3
• Polarizability: 20.019037 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant