[4-(piperidine-1-sulfonyl)phenyl]methanamine hydrochloride

• ChemBase ID: 255360
• Molecular Formular: C12H19ClN2O2S
• Molecular Mass: 290.80946
• Monoisotopic Mass: 290.08557654
• SMILES: S(=O)(=O)(N1CCCCC1)c1ccc(cc1)CN.Cl
• Canonical SMILES: NCc1ccc(cc1)S(=O)(=O)N1CCCCC1.Cl
• InChI: InChI=1S/C12H18N2O2S.ClH/c13-10-11-4-6-12(7-5-11)17(15,16)14-8-2-1-3-9-14;/h4-7H,1-3,8-10,13H2;1H
• InChIKey: PTCUCZJPTRAEAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(piperidine-1-sulfonyl)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [4-(piperidine-1-sulfonyl)phenyl]methanamine hydrochloride
• Synonyms: 1-[4-(piperidin-1-ylsulfonyl)phenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD09971549
• PubChem SID: 164311270
• PubChem CID: 43810575

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9593344
• LogD (pH = 7.4): -0.856239
• Log P: 1.0027633
• Molar Refractivity: 68.6247 cm^3
• Polarizability: 27.442787 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 1.482

Product Information

• Purity: 95%