4-amino-N-(quinoxalin-2-yl)(1,2,3,4,5,6-13C6)benzene-1-sulfonamide

• ChemBase ID: 157426
• Molecular Formular: C14H12N4O2S
• Molecular Mass: 306.29160903
• Monoisotopic Mass: 306.08822567
• SMILES: c1ccc2c(c1)ncc(n2)NS(=O)(=O)[13c]1[13cH][13cH][13c]([13cH][13cH]1)N
• Canonical SMILES: N[13c]1[13cH][13cH][13c]([13cH][13cH]1)S(=O)(=O)Nc1cnc2c(n1)cccc2
• InChI: InChI=1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18)/i5+1,6+1,7+1,8+1,10+1,11+1
• InChIKey: NHZLNPMOSADWGC-ZKNJAXNHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(quinoxalin-2-yl)(1,2,3,4,5,6-^1^3C₆)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(quinoxalin-2-yl)(1,2,3,4,5,6-^1^3C₆)benzenesulfonamide
• Synonyms: 4-Amino-N-(2-quinoxalinyl)benzene-13C6-sulfonamide; Sulfaquinoxaline-(phenyl-13C6); 4-氨基-N-(2-喹噁啉基)苯-13C6-磺酰胺; 磺胺喹噁啉-苯基-13C6

Database IDs

• CAS Number: 1202864-52-5
• MDL Number: MFCD16652558
• PubChem SID: 162251563
• PubChem CID: 71312487

CALCULATED PROPERTIES

• Acid pKa: 6.785259
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5326985
• LogD (pH = 7.4): 1.0103456
• Log P: 1.5522752
• Molar Refractivity: 79.2965 cm^3
• Polarizability: 32.05033 Å^3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C813C6H12N4O2S

DETAILS

Sigma Aldrich - 32546

Legal Information
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