2-(4-aminopyridin-3-yl)acetic acid

• ChemBase ID: 291590
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: O=C(O)Cc1c(N)ccnc1
• Canonical SMILES: Nc1ccncc1CC(=O)O
• InChI: InChI=1S/C7H8N2O2/c8-6-1-2-9-4-5(6)3-7(10)11/h1-2,4H,3H2,(H2,8,9)(H,10,11)
• InChIKey: SRQDNHUPZXMOOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminopyridin-3-yl)acetic acid
• IUPAC Traditional name: (4-aminopyridin-3-yl)acetic acid
• Synonyms: 2-(4-Aminopyridin-3-yl)acetic acid

Database IDs

• CAS Number: 1227570-90-2
• MDL Number: MFCD16609332
• PubChem SID: 180677121
• PubChem CID: 64125792

CALCULATED PROPERTIES

• Acid pKa: 3.731802
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6454828
• LogD (pH = 7.4): -1.6671016
• Log P: -1.6493704
• Molar Refractivity: 39.9091 cm^3
• Polarizability: 14.800958 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%