3-[methyl(pyridin-4-yl)amino]propanoic acid hydrochloride

• ChemBase ID: 248323
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: C(C(=O)O)CN(c1ccncc1)C.Cl
• Canonical SMILES: CN(c1ccncc1)CCC(=O)O.Cl
• InChI: InChI=1S/C9H12N2O2.ClH/c1-11(7-4-9(12)13)8-2-5-10-6-3-8;/h2-3,5-6H,4,7H2,1H3,(H,12,13);1H
• InChIKey: YAYZTFKCSNKVMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[methyl(pyridin-4-yl)amino]propanoic acid hydrochloride
• IUPAC Traditional name: 3-[methyl(pyridin-4-yl)amino]propanoic acid hydrochloride
• Synonyms: 3-[methyl(pyridin-4-yl)amino]propanoic acid hydrochloride

Database IDs

• PubChem SID: 164304233
• PubChem CID: 71758447

CALCULATED PROPERTIES

• Acid pKa: 4.1550727
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6233503
• LogD (pH = 7.4): -0.65462613
• Log P: -0.6325058
• Molar Refractivity: 49.1137 cm^3
• Polarizability: 18.463396 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.04

Product Information

• Purity: 95%