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

• ChemBase ID: 259458
• Molecular Formular: C9H14Cl2N2O2
• Molecular Mass: 253.12566
• Monoisotopic Mass: 252.04323306
• SMILES: C(=O)(CCNCc1ncccc1)O.Cl.Cl
• Canonical SMILES: OC(=O)CCNCc1ccccn1.Cl.Cl
• InChI: InChI=1S/C9H12N2O2.2ClH/c12-9(13)4-6-10-7-8-3-1-2-5-11-8;;/h1-3,5,10H,4,6-7H2,(H,12,13);2*1H
• InChIKey: AVUSTHZUYCSDMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11858058
• PubChem SID: 164315368
• PubChem CID: 42916912

CALCULATED PROPERTIES

• Acid pKa: 3.2994628
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.361079
• LogD (pH = 7.4): -2.3873558
• Log P: -2.360328
• Molar Refractivity: 47.4109 cm^3
• Polarizability: 18.840113 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -2.427

Product Information

• Purity: 95%