[4-(aminomethyl)phenyl]methanesulfonamide hydrochloride

• ChemBase ID: 252159
• Molecular Formular: C8H13ClN2O2S
• Molecular Mass: 236.71902
• Monoisotopic Mass: 236.03862635
• SMILES: S(=O)(=O)(Cc1ccc(cc1)CN)N.Cl
• Canonical SMILES: NCc1ccc(cc1)CS(=O)(=O)N.Cl
• InChI: InChI=1S/C8H12N2O2S.ClH/c9-5-7-1-3-8(4-2-7)6-13(10,11)12;/h1-4H,5-6,9H2,(H2,10,11,12);1H
• InChIKey: NZHFBIIOIVWHGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(aminomethyl)phenyl]methanesulfonamide hydrochloride
• IUPAC Traditional name: [4-(aminomethyl)phenyl]methanesulfonamide hydrochloride
• Synonyms: 1-[4-(aminomethyl)phenyl]methanesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD08239598
• PubChem SID: 164308069
• PubChem CID: 16293902

CALCULATED PROPERTIES

• Acid pKa: 11.055903
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5202966
• LogD (pH = 7.4): -2.5778298
• Log P: -0.68179536
• Molar Refractivity: 51.2767 cm^3
• Polarizability: 20.848955 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 277 - 279°C
• Hydrophobicity(logP): -0.774

Product Information

• Purity: 95%
• Salt Data: HCl