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

• ChemBase ID: 157478
• Molecular Formular: C11H12N4O2S
• Molecular Mass: 270.25950903
• Monoisotopic Mass: 270.08822567
• SMILES: Cc1ccnc(n1)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)Nc1nccc(n1)C
• InChI: InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)/i2+1,3+1,4+1,5+1,9+1,10+1
• InChIKey: QPPBRPIAZZHUNT-PBZDKDNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(4-methylpyrimidin-2-yl)(1,2,3,4,5,6-^1^3C₆)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(4-methylpyrimidin-2-yl)(1,2,3,4,5,6-^1^3C₆)benzenesulfonamide
• Synonyms: 4-Amino-N-(4-methyl-2-pyrimidinyl)benzene-13C6-sulfonamide; N1-(4-Methylpyrimidin-2-yl)sulfanilamide-13C6; Sulfamerazine-(phenyl-13C6); 4-氨基-N-(4-甲基-2-嘧啶基)苯-13C6-磺酰胺; N1-(4-甲基嘧啶-2-基)磺胺-13C6; 磺胺甲嘧啶-苯基-13C6

Database IDs

• CAS Number: 1196157-80-8
• MDL Number: MFCD16652578
• PubChem SID: 162251615
• PubChem CID: 71312514

CALCULATED PROPERTIES

• Acid pKa: 6.991748
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.506311
• LogD (pH = 7.4): 0.078416295
• Log P: 0.518631
• Molar Refractivity: 68.7924 cm^3
• Polarizability: 26.346254 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: 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): 13C6C5H12N4O2S

DETAILS

Sigma Aldrich - 32517

Legal Information
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