5,6-diaminonaphthalene-1-sulfonamide hydrochloride

• ChemBase ID: 166835
• Molecular Formular: C10H12ClN3O2S
• Molecular Mass: 273.73918
• Monoisotopic Mass: 273.03387532
• SMILES: c1ccc(c2c1c(c(cc2)N)N)S(=O)(=O)N.Cl
• Canonical SMILES: Nc1ccc2c(c1N)cccc2S(=O)(=O)N.Cl
• InChI: InChI=1S/C10H11N3O2S.ClH/c11-8-5-4-6-7(10(8)12)2-1-3-9(6)16(13,14)15;/h1-5H,11-12H2,(H2,13,14,15);1H
• InChIKey: ZIPFCXOSUIWJFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diaminonaphthalene-1-sulfonamide hydrochloride
• IUPAC Traditional name: 5,6-diaminonaphthalene-1-sulfonamide hydrochloride
• Synonyms: 5,6-Diamino-1-naphthalenesulfonamide Hydrochloride; 1,2-Diamino-naphthalene-5-sulfonamide, Hydrochloride

Database IDs

• CAS Number: 1049752-75-1
• PubChem SID: 162260968
• PubChem CID: 16640791

CALCULATED PROPERTIES

• Acid pKa: 10.081681
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.0968039
• LogD (pH = 7.4): -0.08999601
• Log P: -0.089098565
• Molar Refractivity: 64.0669 cm^3
• Polarizability: 25.380117 Å^3
• Polar Surface Area: 112.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO
• Apperance: Pale Pink Solid
• Melting Point: >200°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer