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Rac Bendroflumethiazide-d5

CAT: 0931-TMID-0063-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TMID-0063-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1330183-13-5
Bioactivity
Rac Bendroflumethiazide-d5 is a deuterated compound of rac Bendroflumethiazide. rac Bendroflumethiazide has a CAS number of 73-48-3. A thiazide diuretic with actions and uses similar to those of HYDROCHLOROTHIAZIDE. It has been used in the treatment of familial hyperkalemia, hypertension, edema, and urinary tract disorders. (From Martindale, The Extra Pharmacopoeia, 30th ed, p810)
Smiles
O=S1(=O)C=2C(=CC(C(F)(F)F)=C(S(N)(=O)=O)C2)NC(CC3=C(C(=C(C(=C3[2H])[2H])[2H])[2H])[2H])N1
Molecular Formula
C15H9D5F3N3O4S2
Molecular Weight
426.45
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

rac Bendroflumethiazide-d5
CAS Number1330183-13-5
PubChem CID71313654
IUPAC Name1,1-dioxo-3-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-6-(trifluoromethyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
Molecular FormulaC15H14F3N3O4S2
Molecular Weight426.4
XLogP1.2
Topological Polar Surface Area135
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Heavy Atom Count27
Formal Charge0
Complexity740
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])CC2NC3=C(C=C(C(=C3)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N2)[2H])[2H]
InChI
InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)/i1D,2D,3D,4D,5D
InChIKey
HDWIHXWEUNVBIY-RALIUCGRSA-N
Chemical Structure
2D Structure
2D structure of rac Bendroflumethiazide-d5
CAS: 1330183-13-5
CID: 71313654
Formula: C15H14F3N3O4S2
MW: 426.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight426.4
XLogP31.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Exact Mass426.06916650
Monoisotopic Mass426.06916650
Topological Polar Surface Area135 Ų
Heavy Atom Count27
Formal Charge0
Complexity740
Isotope Atom Count5
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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