2-[(5-cyanopyridin-2-yl)amino]acetic acid

• ChemBase ID: 262711
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: N#Cc1cnc(NCC(=O)O)cc1
• Canonical SMILES: N#Cc1ccc(nc1)NCC(=O)O
• InChI: InChI=1S/C8H7N3O2/c9-3-6-1-2-7(10-4-6)11-5-8(12)13/h1-2,4H,5H2,(H,10,11)(H,12,13)
• InChIKey: ODUSFDRHPWOSDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-cyanopyridin-2-yl)amino]acetic acid
• IUPAC Traditional name: [(5-cyanopyridin-2-yl)amino]acetic acid
• Synonyms: 2-[(5-cyanopyridin-2-yl)amino]acetic acid

Database IDs

• MDL Number: MFCD09935392
• PubChem SID: 164318621
• PubChem CID: 24696710

CALCULATED PROPERTIES

• Acid pKa: 2.2662652
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6248238
• LogD (pH = 7.4): -3.3480873
• Log P: -0.5373306
• Molar Refractivity: 46.2146 cm^3
• Polarizability: 16.668787 Å^3
• Polar Surface Area: 86.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 0.318

Product Information

• Purity: 95%