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

• ChemBase ID: 275902
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: n1c(oc2c1ccc(C(=O)OC)c2)N
• Canonical SMILES: COC(=O)c1ccc2c(c1)oc(n2)N
• InChI: InChI=1S/C9H8N2O3/c1-13-8(12)5-2-3-6-7(4-5)14-9(10)11-6/h2-4H,1H3,(H2,10,11)
• InChIKey: SBAXJJRFJSWBGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-1,3-benzoxazole-6-carboxylate
• IUPAC Traditional name: methyl 2-amino-1,3-benzoxazole-6-carboxylate
• Synonyms: methyl 2-amino-1,3-benzoxazole-6-carboxylate

Database IDs

• MDL Number: MFCD18917418
• PubChem SID: 164331812
• PubChem CID: 54593910

CALCULATED PROPERTIES

• Acid pKa: 13.76863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1785712
• LogD (pH = 7.4): 1.178665
• Log P: 1.1786665
• Molar Refractivity: 48.9221 cm^3
• Polarizability: 19.400211 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 1.225

Product Information

• Purity: 95%