ethyl 4-(2-cyanoacetamido)benzoate

• ChemBase ID: 229150
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: N#CCC(=O)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)CC#N
• InChI: InChI=1S/C12H12N2O3/c1-2-17-12(16)9-3-5-10(6-4-9)14-11(15)7-8-13/h3-6H,2,7H2,1H3,(H,14,15)
• InChIKey: KQSPTNNCXGBAKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-cyanoacetamido)benzoate
• IUPAC Traditional name: ethyl 4-(2-cyanoacetamido)benzoate
• Synonyms: 4-(2-Cyano-acetylamino)-benzoic acid ethyl ester

Database IDs

• CAS Number: 15029-53-5
• MDL Number: MFCD00488476
• PubChem SID: 164285060
• PubChem CID: 3793293

CALCULATED PROPERTIES

• Acid pKa: 9.0503645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5212963
• LogD (pH = 7.4): 1.5118203
• Log P: 1.5214185
• Molar Refractivity: 63.0183 cm^3
• Polarizability: 23.19121 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.401

Product Information

• Purity: 95%