3-[(pyridin-4-ylmethyl)amino]propanoic acid dihydrochloride

• ChemBase ID: 259464
• Molecular Formular: C9H14Cl2N2O2
• Molecular Mass: 253.12566
• Monoisotopic Mass: 252.04323306
• SMILES: C(=O)(CCNCc1ccncc1)O.Cl.Cl
• Canonical SMILES: OC(=O)CCNCc1ccncc1.Cl.Cl
• InChI: InChI=1S/C9H12N2O2.2ClH/c12-9(13)3-6-11-7-8-1-4-10-5-2-8;;/h1-2,4-5,11H,3,6-7H2,(H,12,13);2*1H
• InChIKey: MZNDFOQBRAEHRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pyridin-4-ylmethyl)amino]propanoic acid dihydrochloride
• IUPAC Traditional name: 3-[(pyridin-4-ylmethyl)amino]propanoic acid dihydrochloride
• Synonyms: 3-[(pyridin-4-ylmethyl)amino]propanoic acid dihydrochloride

Database IDs

• MDL Number: MFCD11858061
• PubChem SID: 164315374
• PubChem CID: 42916913

CALCULATED PROPERTIES

• Acid pKa: 3.4009411
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.445208
• LogD (pH = 7.4): -2.446293
• Log P: -2.443314
• Molar Refractivity: 47.9331 cm^3
• Polarizability: 18.83905 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): -2.427

Product Information

• Purity: 95%