2-(1-methanesulfonylpiperidin-3-yl)ethan-1-amine hydrochloride

• ChemBase ID: 34606
• Molecular Formular: C8H19ClN2O2S
• Molecular Mass: 242.76666
• Monoisotopic Mass: 242.08557654
• SMILES: C1CCC(CN1S(=O)(=O)C)CCN.Cl
• Canonical SMILES: NCCC1CCCN(C1)S(=O)(=O)C.Cl
• InChI: InChI=1S/C8H18N2O2S.ClH/c1-13(11,12)10-6-2-3-8(7-10)4-5-9;/h8H,2-7,9H2,1H3;1H
• InChIKey: ZATNESXONSWHFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methanesulfonylpiperidin-3-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(1-methanesulfonylpiperidin-3-yl)ethanamine hydrochloride
• Synonyms: 2-[1-(Methylsulfonyl)piperidin-3-yl]ethanamine hydrochloride

Database IDs

• MDL Number: MFCD12027120
• PubChem SID: 160997913
• PubChem CID: 46736966

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.9862437
• LogD (pH = 7.4): -3.3581283
• Log P: -0.97155017
• Molar Refractivity: 52.6611 cm^3
• Polarizability: 21.597046 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false