1-(4-methoxybenzenesulfonyl)piperidin-4-amine hydrochloride

• ChemBase ID: 253177
• Molecular Formular: C12H19ClN2O3S
• Molecular Mass: 306.80886
• Monoisotopic Mass: 306.08049116
• SMILES: S(=O)(=O)(N1CCC(CC1)N)c1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCC(CC1)N.Cl
• InChI: InChI=1S/C12H18N2O3S.ClH/c1-17-11-2-4-12(5-3-11)18(15,16)14-8-6-10(13)7-9-14;/h2-5,10H,6-9,13H2,1H3;1H
• InChIKey: JBOAONOCEONKOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxybenzenesulfonyl)piperidin-4-amine hydrochloride
• IUPAC Traditional name: 1-(4-methoxybenzenesulfonyl)piperidin-4-amine hydrochloride
• Synonyms: 1-[(4-methoxyphenyl)sulfonyl]piperidin-4-amine hydrochloride

Database IDs

• CAS Number: 442124-65-4
• MDL Number: MFCD08690159
• PubChem SID: 164309087
• PubChem CID: 17417703

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9376225
• LogD (pH = 7.4): -2.36729
• Log P: 0.08013525
• Molar Refractivity: 69.8543 cm^3
• Polarizability: 28.141712 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 0.712

Product Information

• Purity: 95%
• Salt Data: HCl