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1189877-11-9 molecular structure
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1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro(3-13C,3,3-2H2)-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

ChemBase ID: 170049
Molecular Formular: C8H8F3N3O4S2
Molecular Mass: 332.28468444
Monoisotopic Mass: 331.99418725
SMILES and InChIs

SMILES:
c1c(c(cc2c1S(=O)(=O)N[13CH2]N2)C(F)(F)F)S(=O)(=O)N
Canonical SMILES:
FC(c1cc2N[13CH2]NS(=O)(=O)c2cc1S(=O)(=O)N)(F)F
InChI:
InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)/i3+1
InChIKey:
DMDGGSIALPNSEE-LBPDFUHNSA-N

Cite this record

CBID:170049 http://www.chembase.cn/molecule-170049.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro(3-13C,3,3-2H2)-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
IUPAC Traditional name
1,1-dioxo-6-(trifluoromethyl)-2,4-dihydro(3-13C,3,3-2H2)-1λ6,2,4-benzothiadiazine-7-sulfonamide
Synonyms
3,4-Dihydro-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide-13CD2 1,1-Dioxide
Bristab-13CD2
Bristurin-13CD2
Dihydroflumethiazide-13CD2
Diucardin-13CD2
Elodrine-13CD2
Finuret-13CD2
Flutizide-13CD2
Glomerulin-13CD2
Hydroflumethiazide-13CD2
CAS Number
1189877-11-9
PubChem SID
164225959
PubChem CID
46781711

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H714632 external link Add to cart
PubChem 46781711 external link
Data Source Data ID Price
TRC
H714632 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781711 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.0659685  H Acceptors
H Donor LogD (pH = 5.5) -0.30191863 
LogD (pH = 7.4) -0.31005037  Log P -0.30181396 
Molar Refractivity 64.2785 cm3 Polarizability 24.830345 Å3
Polar Surface Area 118.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
>246°C (dec.) expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H714632 external link
Labelled Hydroflumethiazide. Antihypertensive; diuretic.

REFERENCES

REFERENCES

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  • • Piala, J.J., et al.: J. Pharmacol. Exp. Ther., 134, 273 (1961)
  • • Orzech, C.E., et al.: Anal. Profiles Drug Subs., 7, 297 (1961)
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PATENTS

PATENTS

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INTERNET

INTERNET

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