N-[4-(aminomethyl)phenyl]methanesulfonamide hydrochloride

• ChemBase ID: 15031
• Molecular Formular: C8H13ClN2O2S
• Molecular Mass: 236.71902
• Monoisotopic Mass: 236.03862635
• SMILES: NCc1ccc(cc1)NS(=O)(=O)C.Cl
• Canonical SMILES: NCc1ccc(cc1)NS(=O)(=O)C.Cl
• InChI: InChI=1S/C8H12N2O2S.ClH/c1-13(11,12)10-8-4-2-7(6-9)3-5-8;/h2-5,10H,6,9H2,1H3;1H
• InChIKey: LMTMMWPJYNUNSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(aminomethyl)phenyl]methanesulfonamide hydrochloride
• IUPAC Traditional name: N-[4-(aminomethyl)phenyl]methanesulfonamide hydrochloride
• Synonyms: 4-(Methylsulfonylamino)benzylamine hydrochloride; N-[4-(aminomethyl)phenyl]methanesulfonamide hydrochloride; 4-[(Methylsulphonyl)amino]benzylamine hydrochloride; N-[4-(Aminomethyl)phenyl]methanesulphonamide hydrochloride

Database IDs

• CAS Number: 128263-66-1
• MDL Number: MFCD06245516
• PubChem SID: 160978338
• PubChem CID: 2760996

CALCULATED PROPERTIES

• Acid pKa: 10.072192
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5177107
• LogD (pH = 7.4): -2.595653
• Log P: -0.93990314
• Molar Refractivity: 51.2146 cm^3
• Polarizability: 20.846794 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >275°C; >275°C(dec); 262 - 264°C
• Hydrophobicity(logP): -0.097

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 98%