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

• ChemBase ID: 293841
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: O=C(O)Cc1c(N)cncc1
• Canonical SMILES: OC(=O)Cc1ccncc1N
• InChI: InChI=1S/C7H8N2O2/c8-6-4-9-2-1-5(6)3-7(10)11/h1-2,4H,3,8H2,(H,10,11)
• InChIKey: ZJNSNLGAFDATPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 878483-87-5
• MDL Number: MFCD11848334
• PubChem SID: 180679372
• PubChem CID: 11521111

CALCULATED PROPERTIES

• Acid pKa: 3.8537884
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7737254
• LogD (pH = 7.4): -3.2254548
• Log P: -1.6203948
• Molar Refractivity: 39.9091 cm^3
• Polarizability: 14.805154 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%