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

• ChemBase ID: 157703
• Molecular Formular: C12H14N4O4S
• Molecular Mass: 316.28488903
• Monoisotopic Mass: 316.09370498
• SMILES: COc1cc(nc(n1)OC)NS(=O)(=O)[13c]1[13cH][13cH][13c]([13cH][13cH]1)N
• Canonical SMILES: COc1nc(OC)nc(c1)NS(=O)(=O)[13c]1[13cH][13cH][13c]([13cH][13cH]1)N
• InChI: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)/i3+1,4+1,5+1,6+1,8+1,9+1
• InChIKey: ZZORFUFYDOWNEF-CICUYXHZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(2,6-dimethoxypyrimidin-4-yl)(1,2,3,4,5,6-^1^3C₆)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(2,6-dimethoxypyrimidin-4-yl)(1,2,3,4,5,6-^1^3C₆)benzenesulfonamide
• Synonyms: 4-Amino-N-(2,6-dimethoxy-4-pyrimidinyl)benzene-13C6-sulfonamide; Sulfadimethoxine-(phenyl-13C6)

Database IDs

• MDL Number: MFCD00145341
• PubChem SID: 162251840
• PubChem CID: 71312598

CALCULATED PROPERTIES

• Acid pKa: 6.9052706
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.2458984
• LogD (pH = 7.4): 0.777843
• Log P: 1.2608334
• Molar Refractivity: 77.7543 cm^3
• Polarizability: 29.69568 Å^3
• Polar Surface Area: 116.43 Å^2
• Rotatable Bonds: 4
• 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: 36/37/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): 13C6C6H14N4O4S

DETAILS

Sigma Aldrich - 35383

Legal Information
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