1-phenylmethanesulfonylpiperidin-4-amine hydrochloride

• ChemBase ID: 276647
• Molecular Formular: C12H19ClN2O2S
• Molecular Mass: 290.80946
• Monoisotopic Mass: 290.08557654
• SMILES: S(=O)(=O)(N1CCC(CC1)N)Cc1ccccc1.Cl
• Canonical SMILES: NC1CCN(CC1)S(=O)(=O)Cc1ccccc1.Cl
• InChI: InChI=1S/C12H18N2O2S.ClH/c13-12-6-8-14(9-7-12)17(15,16)10-11-4-2-1-3-5-11;/h1-5,12H,6-10,13H2;1H
• InChIKey: POEQLJFHUCZLRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylmethanesulfonylpiperidin-4-amine hydrochloride
• IUPAC Traditional name: 1-phenylmethanesulfonylpiperidin-4-amine hydrochloride
• Synonyms: 1-(phenylmethane)sulfonylpiperidin-4-amine hydrochloride

Database IDs

• MDL Number: MFCD19382257
• PubChem SID: 164332557
• PubChem CID: 53530987

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.4474916
• Log P: -5.7253666E-5
• Molar Refractivity: 67.9785 cm^3
• Polarizability: 27.482325 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0178154

PROPERTIES

Physical Property

• Melting Point: 285 - 287°C
• Hydrophobicity(logP): 0.402

Product Information

• Purity: 95%