3-methyl-2-[(pyridin-4-ylmethyl)amino]butanoic acid dihydrochloride

• ChemBase ID: 258830
• Molecular Formular: C11H18Cl2N2O2
• Molecular Mass: 281.17882
• Monoisotopic Mass: 280.07453319
• SMILES: N(C(C(=O)O)C(C)C)Cc1ccncc1.Cl.Cl
• Canonical SMILES: CC(C(C(=O)O)NCc1ccncc1)C.Cl.Cl
• InChI: InChI=1S/C11H16N2O2.2ClH/c1-8(2)10(11(14)15)13-7-9-3-5-12-6-4-9;;/h3-6,8,10,13H,7H2,1-2H3,(H,14,15);2*1H
• InChIKey: FADVOWASCGONEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-[(pyridin-4-ylmethyl)amino]butanoic acid dihydrochloride
• IUPAC Traditional name: 3-methyl-2-[(pyridin-4-ylmethyl)amino]butanoic acid dihydrochloride
• Synonyms: 3-methyl-2-[(pyridin-4-ylmethyl)amino]butanoic acid dihydrochloride

Database IDs

• MDL Number: MFCD11798837
• PubChem SID: 164314740
• PubChem CID: 42935484

CALCULATED PROPERTIES

• Acid pKa: 1.6567464
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2240831
• LogD (pH = 7.4): -1.22463
• Log P: -1.2234648
• Molar Refractivity: 56.7232 cm^3
• Polarizability: 22.513836 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): -2.299

Product Information

• Purity: 95%