6-(propan-2-yl)pyridine-3-carboxylic acid hydrochloride

• ChemBase ID: 241282
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: c1(C(=O)O)cnc(cc1)C(C)C.Cl
• Canonical SMILES: CC(c1ccc(cn1)C(=O)O)C.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c1-6(2)8-4-3-7(5-10-8)9(11)12;/h3-6H,1-2H3,(H,11,12);1H
• InChIKey: KCTAJFRERGSOOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propan-2-yl)pyridine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 6-isopropylpyridine-3-carboxylic acid hydrochloride
• Synonyms: 6-(propan-2-yl)pyridine-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22421844
• PubChem SID: 164297192
• PubChem CID: 71756749

CALCULATED PROPERTIES

• Acid pKa: 1.9616457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.07355263
• LogD (pH = 7.4): -1.3326867
• Log P: 0.36717483
• Molar Refractivity: 44.9502 cm^3
• Polarizability: 17.212616 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 2.226

Product Information

• Purity: 95%