N-[3-(aminomethyl)phenyl]methanesulfonamide hydrochloride

• ChemBase ID: 55326
• Molecular Formular: C8H13ClN2O2S
• Molecular Mass: 236.71902
• Monoisotopic Mass: 236.03862635
• SMILES: c1(cccc(c1)CN)NS(=O)(=O)C.Cl
• Canonical SMILES: NCc1cccc(c1)NS(=O)(=O)C.Cl
• InChI: InChI=1S/C8H12N2O2S.ClH/c1-13(11,12)10-8-4-2-3-7(5-8)6-9;/h2-5,10H,6,9H2,1H3;1H
• InChIKey: QRQYQHPUXNPLOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09054706
• PubChem SID: 162060089
• PubChem CID: 17556792

CALCULATED PROPERTIES

• Acid pKa: 9.935429
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4711604
• LogD (pH = 7.4): -2.2854462
• Log P: -0.99072754
• Molar Refractivity: 51.2146 cm^3
• Polarizability: 20.846832 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): -0.097

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl