6-[methyl(2-methylpropyl)amino]pyridine-3-carboxylic acid hydrochloride

• ChemBase ID: 266526
• Molecular Formular: C11H17ClN2O2
• Molecular Mass: 244.71788
• Monoisotopic Mass: 244.09785547
• SMILES: c1(C(=O)O)cnc(N(CC(C)C)C)cc1.Cl
• Canonical SMILES: CC(CN(c1ccc(cn1)C(=O)O)C)C.Cl
• InChI: InChI=1S/C11H16N2O2.ClH/c1-8(2)7-13(3)10-5-4-9(6-12-10)11(14)15;/h4-6,8H,7H2,1-3H3,(H,14,15);1H
• InChIKey: LPNAHUVDDPKSTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[methyl(2-methylpropyl)amino]pyridine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 6-[methyl(2-methylpropyl)amino]pyridine-3-carboxylic acid hydrochloride
• Synonyms: 6-[methyl(2-methylpropyl)amino]pyridine-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD15209691
• PubChem SID: 164322436
• PubChem CID: 47002727

CALCULATED PROPERTIES

• Acid pKa: 1.9781365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.64385986
• LogD (pH = 7.4): -0.2887142
• Log P: 0.69449544
• Molar Refractivity: 59.6436 cm^3
• Polarizability: 22.110998 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 2.971

Product Information

• Purity: 95%