[1-(benzenesulfonyl)piperidin-4-yl]methanamine hydrochloride

• ChemBase ID: 265877
• Molecular Formular: C12H19ClN2O2S
• Molecular Mass: 290.80946
• Monoisotopic Mass: 290.08557654
• SMILES: S(=O)(=O)(N1CCC(CC1)CN)c1ccccc1.Cl
• Canonical SMILES: NCC1CCN(CC1)S(=O)(=O)c1ccccc1.Cl
• InChI: InChI=1S/C12H18N2O2S.ClH/c13-10-11-6-8-14(9-7-11)17(15,16)12-4-2-1-3-5-12;/h1-5,11H,6-10,13H2;1H
• InChIKey: CDYCJUHPBGILGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(benzenesulfonyl)piperidin-4-yl]methanamine hydrochloride
• IUPAC Traditional name: [1-(benzenesulfonyl)piperidin-4-yl]methanamine hydrochloride
• Synonyms: [1-(benzenesulfonyl)piperidin-4-yl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD14705869
• PubChem SID: 164321787
• PubChem CID: 47002537

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3171568
• LogD (pH = 7.4): -1.7046449
• Log P: 0.69840723
• Molar Refractivity: 68.2091 cm^3
• Polarizability: 27.44759 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): 1.162

Product Information

• Purity: 95%