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8-Chlorotheophylline-d6

CAT: 0931-TMIH-0064-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TMIH-0064-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1346598-95-5
Bioactivity
8-Chlorotheophylline-d6 is a deuterated compound of 8-Chlorotheophylline. 8-Chlorotheophylline has a CAS number of 85-18-7.
Smiles
[2H]C([2H])([2H])N1C2=C(NC(Cl)=N2)C(=O)N(C1=O)C([2H])([2H])[2H]
Molecular Formula
C7HD6ClN4O2
Molecular Weight
220.65
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

8-Chlorotheophylline-d6
CAS Number1346598-95-5
PubChem CID71314819
IUPAC Name8-chloro-1,3-bis(trideuteriomethyl)-7H-purine-2,6-dione
Molecular FormulaC7H7ClN4O2
Molecular Weight220.64
XLogP0.9
Topological Polar Surface Area69.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count14
Formal Charge0
Complexity297
SMILES
[2H]C([2H])([2H])N1C2=C(C(=O)N(C1=O)C([2H])([2H])[2H])NC(=N2)Cl
InChI
InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)/i1D3,2D3
InChIKey
RYIGNEOBDRVTHA-WFGJKAKNSA-N
Chemical Structure
2D Structure
2D structure of 8-Chlorotheophylline-d6
CAS: 1346598-95-5
CID: 71314819
Formula: C7H7ClN4O2
MW: 220.64
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight220.64
XLogP30.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass220.0634136
Monoisotopic Mass220.0634136
Topological Polar Surface Area69.3 Ų
Heavy Atom Count14
Formal Charge0
Complexity297
Isotope Atom Count6
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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Alternative Products

CatalogName
HY-W014203S-018-Chlorotheophylline-d6
AR-P30269-01Pamabrom USP Related Compound A-d6 (8-Chlorotheophylline-d6)
0067208-Chlorotheophylline
HY-W014203R8-Chlorotheophylline (Standard)
RM-T081538-01N-Nitroso-8-Chlorotheophylline
CS-T-893851,8-Dihydroxyanthraquinone-d6
TRC-H824907-50MG8-Hydroxychlorpromazine-d6 Hydrochloride
AR-F09903-018-Methoxy Fenoldopam-d6
sc-4983001,8-Dinitronaphthalene-d6
AR-C07668-011,8-Cineole-d6

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