3-(6-aminopyridin-3-yl)propanoic acid

• ChemBase ID: 236814
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: n1c(N)ccc(c1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ccc(nc1)N
• InChI: InChI=1S/C8H10N2O2/c9-7-3-1-6(5-10-7)2-4-8(11)12/h1,3,5H,2,4H2,(H2,9,10)(H,11,12)
• InChIKey: DNYMWQXLIYJTIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-aminopyridin-3-yl)propanoic acid
• IUPAC Traditional name: 3-(6-aminopyridin-3-yl)propanoic acid
• Synonyms: 3-(6-aminopyridin-3-yl)propanoic acid

Database IDs

• CAS Number: 446263-96-3
• MDL Number: MFCD12828606
• PubChem SID: 164292724
• PubChem CID: 18404603

CALCULATED PROPERTIES

• Acid pKa: 4.0966506
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0770235
• LogD (pH = 7.4): -1.851175
• Log P: -1.0423284
• Molar Refractivity: 44.8236 cm^3
• Polarizability: 16.634672 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.079

Product Information

• Purity: 95%; 95+%