2-[(3-cyanophenyl)amino]acetic acid

• ChemBase ID: 236598
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: N#Cc1cc(NCC(=O)O)ccc1
• Canonical SMILES: N#Cc1cccc(c1)NCC(=O)O
• InChI: InChI=1S/C9H8N2O2/c10-5-7-2-1-3-8(4-7)11-6-9(12)13/h1-4,11H,6H2,(H,12,13)
• InChIKey: ZXEFJAWHZVPDKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-cyanophenyl)amino]acetic acid
• IUPAC Traditional name: [(3-cyanophenyl)amino]acetic acid
• Synonyms: 2-[(3-cyanophenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD11186189
• PubChem SID: 164292508
• PubChem CID: 10725942

CALCULATED PROPERTIES

• Acid pKa: 1.0424556
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0379457
• LogD (pH = 7.4): -2.7259202
• Log P: -0.6107811
• Molar Refractivity: 48.058 cm^3
• Polarizability: 17.51974 Å^3
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.241

Product Information

• Purity: 95%