3-amino-3-(pyridin-3-yl)propanoic acid

• ChemBase ID: 15878
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1ccc(cn1)C(N)CC(=O)O
• Canonical SMILES: OC(=O)CC(c1cccnc1)N
• InChI: InChI=1S/C8H10N2O2/c9-7(4-8(11)12)6-2-1-3-10-5-6/h1-3,5,7H,4,9H2,(H,11,12)
• InChIKey: QOTCEJINJFHMLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(pyridin-3-yl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(pyridin-3-yl)propanoic acid
• Synonyms: 3-Amino-3-pyridin-3-ylpropanoic acid; 3-Amino-3-(3'-pyridyl)propionic acid; 3-AMINO-3-(PYRIDIN-3-YL)PROPANOIC ACID

Database IDs

• CAS Number: 62247-21-6
• MDL Number: MFCD01549598
• PubChem SID: 160979185
• PubChem CID: 3606547

CALCULATED PROPERTIES

• Acid pKa: 3.5773697
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6108284
• LogD (pH = 7.4): -2.6094797
• Log P: -2.607723
• Molar Refractivity: 42.8287 cm^3
• Polarizability: 17.004057 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%
• Classification: Derivatives & analogs of Natural Compounds