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N-Nitroso Hydrochlorothiazide

CAT: 0572-TRC-N542055-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N542055-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
63779-86-2
Synonyms
2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3,4-dihydro-4-nitroso-, 1,1-dioxide; 4-Nitrosohydrochlorothiazide
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
NS(=O)(=O)c1cc2c(cc1Cl)N(CNS2(=O)=O)N=O
Molecular Formula
C7 H7 Cl N4 O5 S2
Molecular Weight
326.737
InChI
InChI=1S/C7H7ClN4O5S2/c8-4-1-5-7(2-6(4)18(9,14)15)19(16,17)10-3-12(5)11-13/h1-2,10H,3H2,(H2,9,14,15)
Additionnal Information
IUPAC name: 6-chloro-4-nitroso-1,1-dioxo-2,3-dihydro-1λ^{6},2,4-benzothiadiazine-7-sulfonamide
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

4-Nitrosohydrochlorothiazide
CAS Number63779-86-2
PubChem CID3047617
IUPAC Name6-chloro-4-nitroso-1,1-dioxo-2,3-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide
Molecular FormulaC7H7ClN4O5S2
Molecular Weight326.7
XLogP-0.2
Topological Polar Surface Area156
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count1
Heavy Atom Count19
Formal Charge0
Complexity567
SMILES
C1NS(=O)(=O)C2=CC(=C(C=C2N1N=O)Cl)S(=O)(=O)N
InChI
InChI=1S/C7H7ClN4O5S2/c8-4-1-5-7(2-6(4)18(9,14)15)19(16,17)10-3-12(5)11-13/h1-2,10H,3H2,(H2,9,14,15)
InChIKey
QJNIRHJVSXLTEW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Nitrosohydrochlorothiazide
CAS: 63779-86-2
CID: 3047617
Formula: C7H7ClN4O5S2
MW: 326.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight326.7
XLogP3-0.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count1
Exact Mass325.9546394
Monoisotopic Mass325.9546394
Topological Polar Surface Area156 Ų
Heavy Atom Count19
Formal Charge0
Complexity567
Isotope Atom Count0
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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