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

• ChemBase ID: 70179
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: C(=O)(CNc1ccc(cc1)C#N)O
• Canonical SMILES: N#Cc1ccc(cc1)NCC(=O)O
• InChI: InChI=1S/C9H8N2O2/c10-5-7-1-3-8(4-2-7)11-6-9(12)13/h1-4,11H,6H2,(H,12,13)
• InChIKey: KJRQMXRCZULRHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-cyanophenyl)amino]acetic acid
• IUPAC Traditional name: [(4-cyanophenyl)amino]acetic acid
• Synonyms: N-(4-Cyanophenyl)glycine; 2-(4-Cyanophenylamino)acetic Acid; 4-(((Carboxy)methyl)amino)benzonitrile; N-(4-Cyanophenyl)glycine; N-(p-Cyanophenyl)glycine; [(4-Cyanophenyl)amino]acetic Acid; N-(4-Cyanophenyl)-glycine; 2-((4-Cyanophenyl)amino)acetic acid; N-(4-CYANO-PHENYL)-GLYCINE; 2-[(4-cyanophenyl)amino]acetic acid

Database IDs

• CAS Number: 42288-26-6
• MDL Number: MFCD01464022
• PubChem SID: 162035903
• PubChem CID: 817965

CALCULATED PROPERTIES

• Acid pKa: 3.4276302
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5289489
• LogD (pH = 7.4): -2.670841
• Log P: 0.78010345
• Molar Refractivity: 48.058 cm^3
• Polarizability: 17.518726 Å^3
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-white Solid
• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 1.241

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%