6-(1-methanesulfonylpiperidin-4-yl)pyridine-3-carboxylic acid hydrochloride

• ChemBase ID: 62386
• Molecular Formular: C12H17ClN2O4S
• Molecular Mass: 320.79238
• Monoisotopic Mass: 320.05975571
• SMILES: S(=O)(=O)(N1CCC(c2ncc(C(=O)O)cc2)CC1)C.Cl
• Canonical SMILES: OC(=O)c1ccc(nc1)C1CCN(CC1)S(=O)(=O)C.Cl
• InChI: InChI=1S/C12H16N2O4S.ClH/c1-19(17,18)14-6-4-9(5-7-14)11-3-2-10(8-13-11)12(15)16;/h2-3,8-9H,4-7H2,1H3,(H,15,16);1H
• InChIKey: HMXOHELGOIHQRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-methanesulfonylpiperidin-4-yl)pyridine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 6-(1-methanesulfonylpiperidin-4-yl)pyridine-3-carboxylic acid hydrochloride
• Synonyms: 1'-Methanesulfonyl-1',2',3',4',5',6'-hexahydro-[2,4']bipyridinyl-5-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD21605956
• PubChem SID: 162028125
• PubChem CID: 71298704

CALCULATED PROPERTIES

• Acid pKa: 3.8831415
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.025415
• LogD (pH = 7.4): -3.5424879
• Log P: -0.55122846
• Molar Refractivity: 69.3473 cm^3
• Polarizability: 27.486313 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false