3-amino-3-(pyridin-2-yl)propanoic acid dihydrochloride

• ChemBase ID: 242954
• Molecular Formular: C8H12Cl2N2O2
• Molecular Mass: 239.09908
• Monoisotopic Mass: 238.02758299
• SMILES: C(C(=O)O)C(c1ncccc1)N.Cl.Cl
• Canonical SMILES: OC(=O)CC(c1ccccn1)N.Cl.Cl
• InChI: InChI=1S/C8H10N2O2.2ClH/c9-6(5-8(11)12)7-3-1-2-4-10-7;;/h1-4,6H,5,9H2,(H,11,12);2*1H
• InChIKey: CEYSGWSRPMEIMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(pyridin-2-yl)propanoic acid dihydrochloride
• IUPAC Traditional name: 3-amino-3-(pyridin-2-yl)propanoic acid dihydrochloride
• Synonyms: 3-amino-3-(pyridin-2-yl)propanoic acid dihydrochloride

Database IDs

• MDL Number: MFCD22578555
• PubChem SID: 164298864
• PubChem CID: 71757125

CALCULATED PROPERTIES

• Acid pKa: 3.431896
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3756135
• LogD (pH = 7.4): -2.3850849
• Log P: -2.3738246
• Molar Refractivity: 42.3816 cm^3
• Polarizability: 17.004946 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): -3.152

Product Information

• Purity: 95%