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

• ChemBase ID: 799314
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: c12oc(nc1cc(cc2)N)C(=O)OC
• Canonical SMILES: COC(=O)c1nc2c(o1)ccc(c2)N
• InChI: InChI=1S/C9H8N2O3/c1-13-9(12)8-11-6-4-5(10)2-3-7(6)14-8/h2-4H,10H2,1H3
• InChIKey: BEAHBHCSAFZHKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1035093-77-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.87138
• LogD (pH = 7.4): 0.87195396
• Log P: 0.6719613
• Molar Refractivity: 48.926 cm^3
• Polarizability: 19.414282 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%