4-(piperidin-1-yl)pyridine-2-carboxylic acid hydrochloride

• ChemBase ID: 244752
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: N1(c2cc(C(=O)O)ncc2)CCCCC1.Cl
• Canonical SMILES: OC(=O)c1nccc(c1)N1CCCCC1.Cl
• InChI: InChI=1S/C11H14N2O2.ClH/c14-11(15)10-8-9(4-5-12-10)13-6-2-1-3-7-13;/h4-5,8H,1-3,6-7H2,(H,14,15);1H
• InChIKey: JUAOCWQIOWLYJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-1-yl)pyridine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 4-(piperidin-1-yl)pyridine-2-carboxylic acid hydrochloride
• Synonyms: 4-piperidin-1-ylpyridine-2-carboxylic acid hydrochloride

Database IDs

• CAS Number: 1052543-05-1
• MDL Number: MFCD07290278
• PubChem SID: 164300662
• PubChem CID: 16246825

CALCULATED PROPERTIES

• Acid pKa: 2.1924217
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.07746371
• LogD (pH = 7.4): 0.061407287
• Log P: 0.076915644
• Molar Refractivity: 57.3559 cm^3
• Polarizability: 21.393196 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 3.127

Product Information

• Purity: 95%
• Salt Data: HCl