4-(aminomethyl)benzene-1-sulfonamide; acetic acid

• ChemBase ID: 53525
• Molecular Formular: C9H14N2O4S
• Molecular Mass: 246.28346
• Monoisotopic Mass: 246.06742794
• SMILES: S(=O)(=O)(c1ccc(cc1)CN)N.C(=O)(O)C
• Canonical SMILES: CC(=O)O.NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C7H10N2O2S.C2H4O2/c8-5-6-1-3-7(4-2-6)12(9,10)11;1-2(3)4/h1-4H,5,8H2,(H2,9,10,11);1H3,(H,3,4)
• InChIKey: UILOTUUZKGTYFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)benzene-1-sulfonamide; acetic acid
• IUPAC Traditional name: acetic acid; emilene
• Synonyms: 4-(Aminomethyl)benzenesulfonamide acetate; 4-(Aminomethyl)benzenesulfonamide Acetate; α-Amino-p-toluenesulfonamide Acetate; Mafatate; Maphenide Acetate; Mefamide; Sulfamylon Acetate; Mafenide Acetate

Database IDs

• CAS Number: 13009-99-9
• MDL Number: MFCD00072089
• PubChem SID: 162058288
• PubChem CID: 25590

CALCULATED PROPERTIES

• Acid pKa: 10.268118
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2564728
• LogD (pH = 7.4): -2.1509197
• Log P: -0.54320914
• Molar Refractivity: 46.6893 cm^3
• Polarizability: 18.980124 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Off-White Solid
• Melting Point: 164-166°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: acetate

DETAILS

Toronto Research Chemicals - M110200

Antibacterial.

REFERENCES

• Skulan, T.W., et al.: Life Sci., et al.: 5, 2279 (1966)
• Dash, A.K., et al.: Anal. Profiles Drug Subs. Excip., 24, 277 (1966)