2-[(4-cyanophenyl)formamido]acetic acid

• ChemBase ID: 268737
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: C(=O)(NCC(=O)O)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)NCC(=O)O
• InChI: InChI=1S/C10H8N2O3/c11-5-7-1-3-8(4-2-7)10(15)12-6-9(13)14/h1-4H,6H2,(H,12,15)(H,13,14)
• InChIKey: QWURZCQBKCZXAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-cyanophenyl)formamido]acetic acid
• IUPAC Traditional name: [(4-cyanophenyl)formamido]acetic acid
• Synonyms: 2-[(4-cyanophenyl)formamido]acetic acid

Database IDs

• MDL Number: MFCD09734720
• PubChem SID: 164324647
• PubChem CID: 13850823

CALCULATED PROPERTIES

• Acid pKa: 2.7581382
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.295427
• LogD (pH = 7.4): -3.115543
• Log P: 0.3816417
• Molar Refractivity: 51.8393 cm^3
• Polarizability: 19.265274 Å^3
• Polar Surface Area: 90.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 0.555

Product Information

• Purity: 95%