4-amino-N-(1H-indazol-6-yl)benzene-1-sulfonamide

• ChemBase ID: 147082
• Molecular Formular: C13H12N4O2S
• Molecular Mass: 288.32498
• Monoisotopic Mass: 288.06809664
• SMILES: c1cc(ccc1N)S(=O)(=O)Nc1ccc2cn[nH]c2c1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C13H12N4O2S/c14-10-2-5-12(6-3-10)20(18,19)17-11-4-1-9-8-15-16-13(9)7-11/h1-8,17H,14H2,(H,15,16)
• InChIKey: RLNLIVBLEZDLMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(1H-indazol-6-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(1H-indazol-6-yl)benzenesulfonamide
• Synonyms: 6-Sulfanilamidoindazole; N1-(6-Indazolyl)sulfanilamide; 6-(磺胺)吲唑; N1-(6-吲唑基)磺胺

Database IDs

• CAS Number: 13744-68-8
• EC Number: 237-314-4
• MDL Number: MFCD00005694
• PubChem SID: 24849513; 162241273
• PubChem CID: 83696

CALCULATED PROPERTIES

• Acid pKa: 8.270609
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9541228
• LogD (pH = 7.4): 0.90678054
• Log P: 0.955047
• Molar Refractivity: 77.6057 cm^3
• Polarizability: 30.631495 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-195 °C(lit.)

Safety Information

• RTECS: DA9510332
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C13H12N4O2S

DETAILS

Sigma Aldrich - 155306

Packaging
1 g in glass bottle