ethyl 3-cyano-2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)propanoate

• ChemBase ID: 253429
• Molecular Formular: C10H13N3O3
• Molecular Mass: 223.22852
• Monoisotopic Mass: 223.09569129
• SMILES: C(c1n(ccn1)C)(C(=O)OCC)(CC#N)O
• Canonical SMILES: CCOC(=O)C(c1nccn1C)(CC#N)O
• InChI: InChI=1S/C10H13N3O3/c1-3-16-9(14)10(15,4-5-11)8-12-6-7-13(8)2/h6-7,15H,3-4H2,1-2H3
• InChIKey: OZYCGJKFZMDCPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-cyano-2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)propanoate
• IUPAC Traditional name: ethyl 3-cyano-2-hydroxy-2-(1-methylimidazol-2-yl)propanoate
• Synonyms: ethyl 3-cyano-2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)propanoate

Database IDs

• MDL Number: MFCD09040500
• PubChem SID: 164309339
• PubChem CID: 16227813

CALCULATED PROPERTIES

• Acid pKa: 10.287374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.488149
• LogD (pH = 7.4): -0.2742038
• Log P: -0.26980856
• Molar Refractivity: 55.2782 cm^3
• Polarizability: 21.278303 Å^3
• Polar Surface Area: 88.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): -1.195

Product Information

• Purity: 95%