2-amino-1,3-benzothiazole-6-sulfonamide

• ChemBase ID: 17523
• Molecular Formular: C7H7N3O2S2
• Molecular Mass: 229.27938
• Monoisotopic Mass: 228.99796848
• SMILES: c12c(ccc(c1)S(=O)(=O)N)nc(s2)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2)S(=O)(=O)N
• InChI: InChI=1S/C7H7N3O2S2/c8-7-10-5-2-1-4(14(9,11)12)3-6(5)13-7/h1-3H,(H2,8,10)(H2,9,11,12)
• InChIKey: CGJUKQLMOOVGOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,3-benzothiazole-6-sulfonamide
• IUPAC Traditional name: 2-amino-1,3-benzothiazole-6-sulfonamide
• Synonyms: 2-Amino-benzothiazole-6-sulfonic acid amide; 2-amino-1,3-benzothiazole-6-sulfonamide

Database IDs

• CAS Number: 18101-58-1
• MDL Number: MFCD00600628
• PubChem SID: 160980830
• PubChem CID: 734502

CALCULATED PROPERTIES

• Acid pKa: 9.978055
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5647641
• LogD (pH = 7.4): 0.57368326
• Log P: 0.5748266
• Molar Refractivity: 53.4603 cm^3
• Polarizability: 22.084274 Å^3
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Partition Coefficient: 0.114
• Hydrophobicity(logP): 0.658

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%