3,4-diaminobenzene-1-sulfonamide

• ChemBase ID: 91904
• Molecular Formular: C6H9N3O2S
• Molecular Mass: 187.21956
• Monoisotopic Mass: 187.04154754
• SMILES: Nc1c(cc(cc1)S(=O)(=O)N)N
• Canonical SMILES: Nc1ccc(cc1N)S(=O)(=O)N
• InChI: InChI=1S/C6H9N3O2S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,7-8H2,(H2,9,10,11)
• InChIKey: QULXUUQWVHVHSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diaminobenzene-1-sulfonamide
• IUPAC Traditional name: 3,4-diaminobenzenesulfonamide
• Synonyms: 4-Sulphamoylbenzene-1,2-diamine; 3,4-Diaminobenzenesulphonamide 95+%; 3,4-Diamino-benzenesulfonamide

Database IDs

• CAS Number: 2360-20-5
• MDL Number: MFCD00277940
• PubChem SID: 162078602
• PubChem CID: 2735927

CALCULATED PROPERTIES

• Acid pKa: 11.047406
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0789286
• LogD (pH = 7.4): -1.0786664
• Log P: -1.0785754
• Molar Refractivity: 47.6167 cm^3
• Polarizability: 17.946602 Å^3
• Polar Surface Area: 112.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 154°C; 160(dec.)°C
• Hydrophobicity(logP): -1.694

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%