[3-(aminomethyl)phenyl]methanesulfonamide hydrochloride

• ChemBase ID: 268718
• Molecular Formular: C8H13ClN2O2S
• Molecular Mass: 236.71902
• Monoisotopic Mass: 236.03862635
• SMILES: S(=O)(=O)(Cc1cc(CN)ccc1)N.Cl
• Canonical SMILES: NCc1cccc(c1)CS(=O)(=O)N.Cl
• InChI: InChI=1S/C8H12N2O2S.ClH/c9-5-7-2-1-3-8(4-7)6-13(10,11)12;/h1-4H,5-6,9H2,(H2,10,11,12);1H
• InChIKey: NUOMUXSGHRMYJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(aminomethyl)phenyl]methanesulfonamide hydrochloride
• IUPAC Traditional name: [3-(aminomethyl)phenyl]methanesulfonamide hydrochloride
• Synonyms: [3-(aminomethyl)phenyl]methanesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD16622191
• PubChem SID: 164324628
• PubChem CID: 47003400

CALCULATED PROPERTIES

• Acid pKa: 11.041045
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.518272
• LogD (pH = 7.4): -2.5601027
• Log P: -0.6787285
• 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: 219 - 221°C
• Hydrophobicity(logP): -0.774

Product Information

• Purity: 95%