2-amino-2-(pyridin-3-yl)acetic acid

• ChemBase ID: 118057
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: C(=O)(C(c1cnccc1)N)O
• Canonical SMILES: OC(=O)C(c1cccnc1)N
• InChI: InChI=1S/C7H8N2O2/c8-6(7(10)11)5-2-1-3-9-4-5/h1-4,6H,8H2,(H,10,11)
• InChIKey: WJKDJKGHCRHSLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(pyridin-3-yl)acetic acid
• IUPAC Traditional name: amino(pyridin-3-yl)acetic acid
• Synonyms: Amino(pyridin-3-yl)acetic acid; AMINO-PYRIDIN-3-YL-ACETIC ACID

Database IDs

• CAS Number: 59966-29-9
• MDL Number: MFCD00665332
• PubChem SID: 162089674
• PubChem CID: 5057699

CALCULATED PROPERTIES

• Acid pKa: 1.4429586
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.69299
• LogD (pH = 7.4): -2.7191427
• Log P: -2.6923592
• Molar Refractivity: 38.2044 cm^3
• Polarizability: 15.170512 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -2.84373

Product Information

• Purity: 95+%; 98%