[1-(3,4-dimethoxybenzenesulfonyl)piperidin-4-yl]methanamine hydrochloride

• ChemBase ID: 272211
• Molecular Formular: C14H23ClN2O4S
• Molecular Mass: 350.86142
• Monoisotopic Mass: 350.10670591
• SMILES: S(=O)(=O)(N1CCC(CC1)CN)c1cc(c(cc1)OC)OC.Cl
• Canonical SMILES: NCC1CCN(CC1)S(=O)(=O)c1ccc(c(c1)OC)OC.Cl
• InChI: InChI=1S/C14H22N2O4S.ClH/c1-19-13-4-3-12(9-14(13)20-2)21(17,18)16-7-5-11(10-15)6-8-16;/h3-4,9,11H,5-8,10,15H2,1-2H3;1H
• InChIKey: PDZIDLGPAOSHJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3,4-dimethoxybenzenesulfonyl)piperidin-4-yl]methanamine hydrochloride
• IUPAC Traditional name: [1-(3,4-dimethoxybenzenesulfonyl)piperidin-4-yl]methanamine hydrochloride
• Synonyms: {1-[(3,4-dimethoxybenzene)sulfonyl]piperidin-4-yl}methanamine hydrochloride

Database IDs

• MDL Number: MFCD18089528
• PubChem SID: 164328121
• PubChem CID: 50988583

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6324995
• LogD (pH = 7.4): -2.0199876
• Log P: 0.38306472
• Molar Refractivity: 81.1355 cm^3
• Polarizability: 32.516537 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 1.035

Product Information

• Purity: 95%