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

• ChemBase ID: 269105
• Molecular Formular: C9H14Cl2N2O2
• Molecular Mass: 253.12566
• Monoisotopic Mass: 252.04323306
• SMILES: C(=O)(CCNCc1cnccc1)O.Cl.Cl
• Canonical SMILES: OC(=O)CCNCc1cccnc1.Cl.Cl
• InChI: InChI=1S/C9H12N2O2.2ClH/c12-9(13)3-5-11-7-8-2-1-4-10-6-8;;/h1-2,4,6,11H,3,5,7H2,(H,12,13);2*1H
• InChIKey: SHZQGUIRDCBUSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16817492
• PubChem SID: 164325015
• PubChem CID: 50988442

CALCULATED PROPERTIES

• Acid pKa: 3.5243042
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4461286
• LogD (pH = 7.4): -2.447199
• Log P: -2.443571
• Molar Refractivity: 47.9331 cm^3
• Polarizability: 18.839298 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.427

Product Information

• Purity: 95%