1-methanesulfonylpiperidin-4-amine hydrochloride

• ChemBase ID: 50899
• Molecular Formular: C6H15ClN2O2S
• Molecular Mass: 214.7135
• Monoisotopic Mass: 214.05427641
• SMILES: S(=O)(=O)(N1CCC(CC1)N)C.Cl
• Canonical SMILES: NC1CCN(CC1)S(=O)(=O)C.Cl
• InChI: InChI=1S/C6H14N2O2S.ClH/c1-11(9,10)8-4-2-6(7)3-5-8;/h6H,2-5,7H2,1H3;1H
• InChIKey: BASBDQBWDDKEDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonylpiperidin-4-amine hydrochloride
• IUPAC Traditional name: 1-methanesulfonylpiperidin-4-amine hydrochloride
• Synonyms: 1-Methanesulfonyl-piperidin-4-ylamine hydrochloride; 1-(methylsulfonyl)piperidin-4-amine hydrochloride

Database IDs

• CAS Number: 651057-01-1
• MDL Number: MFCD08690153
• PubChem SID: 162055662
• PubChem CID: 17221636

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.894478
• LogD (pH = 7.4): -4.324154
• Log P: -1.8767196
• Molar Refractivity: 43.2421 cm^3
• Polarizability: 17.934917 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): -1.406

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%
• Salt Data: HCl