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

• ChemBase ID: 273983
• Molecular Formular: C9H14Cl2N2O2
• Molecular Mass: 253.12566
• Monoisotopic Mass: 252.04323306
• SMILES: C(C(=O)O)(Cc1cnccc1)CN.Cl.Cl
• Canonical SMILES: NCC(C(=O)O)Cc1cccnc1.Cl.Cl
• InChI: InChI=1S/C9H12N2O2.2ClH/c10-5-8(9(12)13)4-7-2-1-3-11-6-7;;/h1-3,6,8H,4-5,10H2,(H,12,13);2*1H
• InChIKey: XTJZYWMHQSSVPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838705
• PubChem SID: 164329893
• PubChem CID: 54592990

CALCULATED PROPERTIES

• Acid pKa: 3.4522207
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.365193
• LogD (pH = 7.4): -2.2713926
• Log P: -2.2725015
• Molar Refractivity: 47.8164 cm^3
• Polarizability: 18.841143 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): -2.763

Product Information

• Purity: 95%