methyl 1,3-benzoxazole-4-carboxylate

• ChemBase ID: 291963
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: COC(=O)c1cccc2c1nco2
• Canonical SMILES: COC(=O)c1cccc2c1nco2
• InChI: InChI=1S/C9H7NO3/c1-12-9(11)6-3-2-4-7-8(6)10-5-13-7/h2-5H,1H3
• InChIKey: XYHIHNFBMYROIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,3-benzoxazole-4-carboxylate
• IUPAC Traditional name: methyl 1,3-benzoxazole-4-carboxylate
• Synonyms: Methyl benzo[d]oxazole-4-carboxylate

Database IDs

• CAS Number: 128156-54-7
• PubChem SID: 180677494
• PubChem CID: 14616761

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3233423
• LogD (pH = 7.4): 1.3233423
• Log P: 1.3233423
• Molar Refractivity: 44.7484 cm^3
• Polarizability: 18.258762 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%