3-amino-4-methylbenzene-1-sulfonamide

• ChemBase ID: 13929
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: S(=O)(=O)(c1cc(c(cc1)C)N)N
• Canonical SMILES: Cc1ccc(cc1N)S(=O)(=O)N
• InChI: InChI=1S/C7H10N2O2S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H2,9,10,11)
• InChIKey: HCZDHXMDYWZPPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-methylbenzenesulfonamide
• Synonyms: 3-Amino-4-methyl-benzenesulfonamide; 3-amino-4-methylbenzenesulfonamide

Database IDs

• CAS Number: 6274-28-8
• MDL Number: MFCD00188937
• PubChem SID: 160977236
• PubChem CID: 235510

CALCULATED PROPERTIES

• Acid pKa: 10.52907
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.26354155
• LogD (pH = 7.4): 0.26348343
• Log P: 0.263772
• Molar Refractivity: 47.9575 cm^3
• Polarizability: 18.53903 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): -0.123

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%