N-[2-(aminomethyl)phenyl]methanesulfonamide hydrochloride

• ChemBase ID: 258055
• Molecular Formular: C8H13ClN2O2S
• Molecular Mass: 236.71902
• Monoisotopic Mass: 236.03862635
• SMILES: S(=O)(=O)(Nc1c(CN)cccc1)C.Cl
• Canonical SMILES: NCc1ccccc1NS(=O)(=O)C.Cl
• InChI: InChI=1S/C8H12N2O2S.ClH/c1-13(11,12)10-8-5-3-2-4-7(8)6-9;/h2-5,10H,6,9H2,1H3;1H
• InChIKey: NMMHZLYJVBDRMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(aminomethyl)phenyl]methanesulfonamide hydrochloride
• IUPAC Traditional name: N-[2-(aminomethyl)phenyl]methanesulfonamide hydrochloride
• Synonyms: N-[2-(aminomethyl)phenyl]methanesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD11505607
• PubChem SID: 164313965
• PubChem CID: 42937262

CALCULATED PROPERTIES

• Acid pKa: 8.457097
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3802798
• LogD (pH = 7.4): -1.9727467
• Log P: -1.0289792
• Molar Refractivity: 51.2146 cm^3
• Polarizability: 20.847067 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): -0.657

Product Information

• Purity: 95%