{2-[(piperidine-1-sulfonyl)methyl]phenyl}methanamine hydrochloride

• ChemBase ID: 243348
• Molecular Formular: C13H21ClN2O2S
• Molecular Mass: 304.83604
• Monoisotopic Mass: 304.1012266
• SMILES: S(=O)(=O)(N1CCCCC1)Cc1c(CN)cccc1.Cl
• Canonical SMILES: NCc1ccccc1CS(=O)(=O)N1CCCCC1.Cl
• InChI: InChI=1S/C13H20N2O2S.ClH/c14-10-12-6-2-3-7-13(12)11-18(16,17)15-8-4-1-5-9-15;/h2-3,6-7H,1,4-5,8-11,14H2;1H
• InChIKey: AFPUQGAHMGGHTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(piperidine-1-sulfonyl)methyl]phenyl}methanamine hydrochloride
• IUPAC Traditional name: {2-[(piperidine-1-sulfonyl)methyl]phenyl}methanamine hydrochloride
• Synonyms: {2-[(piperidine-1-sulfonyl)methyl]phenyl}methanamine hydrochloride

Database IDs

• MDL Number: MFCD22578653
• PubChem SID: 164299258
• PubChem CID: 71757231

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1681952
• LogD (pH = 7.4): -0.9420473
• Log P: 0.7648995
• Molar Refractivity: 73.2121 cm^3
• Polarizability: 29.317282 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 1.291

Product Information

• Purity: 95%