methyl 1,3-benzoxazole-2-carboxylate

• ChemBase ID: 288038
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: O=C(c1nc2ccccc2o1)OC
• Canonical SMILES: COC(=O)c1nc2c(o1)cccc2
• InChI: InChI=1S/C9H7NO3/c1-12-9(11)8-10-6-4-2-3-5-7(6)13-8/h2-5H,1H3
• InChIKey: YDKNBNOOCSNPNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,3-benzoxazole-2-carboxylate
• IUPAC Traditional name: methyl 1,3-benzoxazole-2-carboxylate
• Synonyms: Methyl benzo[d]oxazole-2-carboxylate

Database IDs

• CAS Number: 27383-86-4
• PubChem SID: 180673569
• PubChem CID: 13353743

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7008872
• LogD (pH = 7.4): 1.7008872
• Log P: 1.5008873
• Molar Refractivity: 44.2256 cm^3
• Polarizability: 18.26926 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%