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Hydrochlorothiazide-13C,d2

CAT: 0572-TRC-H714562-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H714562-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1190006-03-1
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
[2H][13C]1([2H])Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N
Molecular Formula
13C C6 2H2 H6 Cl N3 O4 S2
Molecular Weight
300.74
InChI
InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)/i3+1D2
Additionnal Information
IUPAC name: 6-chloro-3,3-dideuterio-1,1-dioxo-2,4-dihydro-1λ^{6},2,4-benzothiadiazine-7-sulfonamide
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

13C,d2-hydrochlorothiazide
CAS Number1190006-03-1
PubChem CID45039394
IUPAC Name6-chloro-3,3-dideuterio-1,1-dioxo-2,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide
Molecular FormulaC7H8ClN3O4S2
Molecular Weight300.7
XLogP-0.1
Topological Polar Surface Area135
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Heavy Atom Count17
Formal Charge0
Complexity494
SMILES
[2H][13C]1(NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl)[2H]
InChI
InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)/i3+1D2
InChIKey
JZUFKLXOESDKRF-QFNKQLDQSA-N
Chemical Structure
2D Structure
2D structure of 13C,d2-hydrochlorothiazide
CAS: 1190006-03-1
CID: 45039394
Formula: C7H8ClN3O4S2
MW: 300.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight300.7
XLogP3-0.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Exact Mass299.9803841
Monoisotopic Mass299.9803841
Topological Polar Surface Area135 Ų
Heavy Atom Count17
Formal Charge0
Complexity494
Isotope Atom Count3
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CS-O-420654-Nitroso Hydrochlorothiazide-13C,15N2, d2
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