1-(5-methylpyridin-2-yl)piperidine-4-carboxylic acid hydrochloride

• ChemBase ID: 263951
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: N1(c2ncc(cc2)C)CCC(C(=O)O)CC1.Cl
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccc(cn1)C.Cl
• InChI: InChI=1S/C12H16N2O2.ClH/c1-9-2-3-11(13-8-9)14-6-4-10(5-7-14)12(15)16;/h2-3,8,10H,4-7H2,1H3,(H,15,16);1H
• InChIKey: NGPKOBCHGFXBMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methylpyridin-2-yl)piperidine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-(5-methylpyridin-2-yl)piperidine-4-carboxylic acid hydrochloride
• Synonyms: 1-(5-methylpyridin-2-yl)piperidine-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD13196212
• PubChem SID: 164319861
• PubChem CID: 45792456

CALCULATED PROPERTIES

• Acid pKa: 4.1110864
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3556015
• LogD (pH = 7.4): -0.28121296
• Log P: 0.38575286
• Molar Refractivity: 62.0663 cm^3
• Polarizability: 23.177187 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 1.014

Product Information

• Purity: 95%