4-(2-cyanoacetamido)benzoic acid

• ChemBase ID: 228336
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: N#CCC(=O)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: N#CCC(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H8N2O3/c11-6-5-9(13)12-8-3-1-7(2-4-8)10(14)15/h1-4H,5H2,(H,12,13)(H,14,15)
• InChIKey: FKEVVYBTPHMLAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 31557-87-6
• MDL Number: MFCD03443334
• PubChem SID: 164284246
• PubChem CID: 857628

CALCULATED PROPERTIES

• Acid pKa: 4.158359
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5395708
• LogD (pH = 7.4): -2.2521574
• Log P: 0.8187164
• Molar Refractivity: 53.5006 cm^3
• Polarizability: 19.294174 Å^3
• Polar Surface Area: 90.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 0.471

Product Information

• Purity: 95%