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

• ChemBase ID: 258880
• Molecular Formular: C9H14Cl2N2O2
• Molecular Mass: 253.12566
• Monoisotopic Mass: 252.04323306
• SMILES: C(=O)(C(NCc1cnccc1)C)O.Cl.Cl
• Canonical SMILES: OC(=O)C(NCc1cccnc1)C.Cl.Cl
• InChI: InChI=1S/C9H12N2O2.2ClH/c1-7(9(12)13)11-6-8-3-2-4-10-5-8;;/h2-5,7,11H,6H2,1H3,(H,12,13);2*1H
• InChIKey: DHHBAIPCAQDYQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857884
• PubChem SID: 164314790
• PubChem CID: 42935501

CALCULATED PROPERTIES

• Acid pKa: 1.4828734
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.112319
• LogD (pH = 7.4): -2.1144948
• Log P: -2.1111622
• Molar Refractivity: 47.7276 cm^3
• Polarizability: 18.839294 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): -3.137

Product Information

• Purity: 95%