7-chloro-3-(13C)methyl(3-13C,2-15N)-4H-1λ6,2,4-benzothiadiazine-1,1-dione

• ChemBase ID: 166884
• Molecular Formular: C8H7ClN2O2S
• Molecular Mass: 233.65009857
• Monoisotopic Mass: 232.99542072
• SMILES: c1c(cc2c(c1)N[13C](=[15N]S2(=O)=O)[13CH3])Cl
• Canonical SMILES: Clc1ccc2c(c1)S(=O)(=O)[15N]=[13C](N2)[13CH3]
• InChI: InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)/i1+1,5+1,11+1
• InChIKey: GDLBFKVLRPITMI-SIFYJYOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-(^1^3C)methyl(3-^1^3C,2-^1^5N)-4H-1λ^6,2,4-benzothiadiazine-1,1-dione
• IUPAC Traditional name: 7-chloro-3-(^1^3C)methyl(3-^1^3C,2-^1^5N)-4H-1λ^6,2,4-benzothiadiazine-1,1-dione
• Synonyms: 7-Chloro-3-methyl-2H-1,2,4-benzothiadiazine-15N,13C2 1,1-Dioxide; 3-Methyl-7-chloro-1,2,4-benzothiadiazine-15N,13C2 1,1-Dioxide; Dizoxide-15N,13C2; Hyperstat-15N,13C2; Hypertonalum-15N,13C2; Mutabase-15N,13C2; NSC 76130-15N,13C2; Proglicem-15N,13C2; Proglycem-15N,13C2; SRG 95213-15N,13C2; Sch 6783-15N,13C2; Diazoxide-15N,13C2

Database IDs

• PubChem SID: 162261017
• PubChem CID: 71315920

CALCULATED PROPERTIES

• Acid pKa: 10.483212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0004389
• LogD (pH = 7.4): 1.0001315
• Log P: 1.0004865
• Molar Refractivity: 54.8408 cm^3
• Polarizability: 21.23918 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D417307

Labelled Diazoxide (D417305). The compound reduces status epilepticus neuron damage in diabetes.

REFERENCES

• Baba, A., et al.: J. Neurosci., 23, 7737 (2003)
• Bancila, V., et al.: J. Neurochem., 90, 1243 (2003)
• Bancila, V., et al.: J. Biol. Chem., 280, 8793 (2003)