(1-methanesulfonylpiperidin-3-yl)methanamine hydrochloride

• ChemBase ID: 34604
• Molecular Formular: C7H17ClN2O2S
• Molecular Mass: 228.74008
• Monoisotopic Mass: 228.06992647
• SMILES: C1CCC(CN1S(=O)(=O)C)CN.Cl
• Canonical SMILES: NCC1CCCN(C1)S(=O)(=O)C.Cl
• InChI: InChI=1S/C7H16N2O2S.ClH/c1-12(10,11)9-4-2-3-7(5-8)6-9;/h7H,2-6,8H2,1H3;1H
• InChIKey: QTUPVXCPXGCLDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methanesulfonylpiperidin-3-yl)methanamine hydrochloride
• IUPAC Traditional name: (1-methanesulfonylpiperidin-3-yl)methanamine hydrochloride
• Synonyms: [1-(Methylsulfonyl)piperidin-3-yl]methylamine hydrochloride

Database IDs

• MDL Number: MFCD12027119
• PubChem SID: 160997911
• PubChem CID: 46736965

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.383819
• LogD (pH = 7.4): -3.6698642
• Log P: -1.3745621
• Molar Refractivity: 47.9613 cm^3
• Polarizability: 19.764751 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false