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

• ChemBase ID: 157476
• Molecular Formular: C24H30N8O5S2
• Molecular Mass: 586.58745806
• Monoisotopic Mass: 586.21831616
• SMILES: Cc1cc(nc(n1)NS(=O)(=O)[13c]1[13cH][13cH][13c]([13cH][13cH]1)N)C.Cc1cc(nc(n1)NS(=O)(=O)[13c]1[13cH][13cH][13c]([13cH][13cH]1)N)C.O
• Canonical SMILES: N[13c]1[13cH][13cH][13c]([13cH][13cH]1)S(=O)(=O)Nc1nc(C)cc(n1)C.N[13c]1[13cH][13cH][13c]([13cH][13cH]1)S(=O)(=O)Nc1nc(C)cc(n1)C.O
• InChI: InChI=1S/2C12H14N4O2S.H2O/c2*1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11;/h2*3-7H,13H2,1-2H3,(H,14,15,16);1H2/i2*3+1,4+1,5+1,6+1,10+1,11+1
• InChIKey: CHRKVTCTLYZLPH-CYJMKBDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-amino-N-(4,6-dimethylpyrimidin-2-yl)(1,2,3,4,5,6-^1^3C₆)benzene-1-sulfonamide) hydrate
• IUPAC Traditional name: bis(4-amino-N-(4,6-dimethylpyrimidin-2-yl)(1,2,3,4,5,6-^1^3C₆)benzenesulfonamide) hydrate
• Synonyms: Sulfadimidine-phenyl-13C6; Sulfamethazine-(phenyl-13C6) hemihydrate; 4-Amino-N-(4,6-dimethyl-2-pyrimidinyl)benzene-13C6-sulfonamide; 4-氨基-N-(4,6-二甲基-2-嘧啶基)苯-13C6-磺酰胺; 磺胺二甲嘧啶-苯基-13C6; 磺胺二甲嘧啶-苯基-13C6 半水合物

Database IDs

• CAS Number: 1196157-77-3
• MDL Number: MFCD16652576
• PubChem SID: 162251613
• PubChem CID: 71312512

CALCULATED PROPERTIES

• Acid pKa: 6.99357
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.63772017
• LogD (pH = 7.4): 0.21068367
• Log P: 0.65000117
• Molar Refractivity: 73.3839 cm^3
• Polarizability: 28.103605 Å^3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+12

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): 13C6C6H14N4O2S · 0.5H2O

DETAILS

Sigma Aldrich - 32519

Legal Information
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