piperidin-4-yl methanesulfonate hydrochloride

• ChemBase ID: 248590
• Molecular Formular: C6H14ClNO3S
• Molecular Mass: 215.69826
• Monoisotopic Mass: 215.03829199
• SMILES: S(=O)(=O)(OC1CCNCC1)C.Cl
• Canonical SMILES: CS(=O)(=O)OC1CCNCC1.Cl
• InChI: InChI=1S/C6H13NO3S.ClH/c1-11(8,9)10-6-2-4-7-5-3-6;/h6-7H,2-5H2,1H3;1H
• InChIKey: ZHOUOLDAWUQSJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidin-4-yl methanesulfonate hydrochloride
• IUPAC Traditional name: piperidin-4-yl methanesulfonate hydrochloride
• Synonyms: piperidin-4-yl methanesulfonate hydrochloride

Database IDs

• PubChem SID: 164304500
• PubChem CID: 71758533

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.1583195
• LogD (pH = 7.4): -3.465829
• Log P: -0.93865466
• Molar Refractivity: 41.1702 cm^3
• Polarizability: 17.515543 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): -0.866

Product Information

• Purity: 95%