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8-Chlorotheophylline

CAT: 0063-33137250-25gSize: 25 gDry Ice: NoHazardous: No
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CAT#:0063-33137250-25gSize:25 g
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CAS Number
85-18-7
Molecular Formula
C7H7ClN4O2
Molecular Weight
214.61
Formulation
C7H7ClN4O2

Chemical Information

8-Chlorotheophylline

8-chlorotheophylline is 1,3-Dimethylxanthine in which the hydrogen at position 8 is substituted by chlorine. It has a role as a central nervous system stimulant. It is a member of purines and an organochlorine compound. It is a conjugate acid of an 8-chlorotheophylline(1-).

CAS Number85-18-7
PubChem CID10661
IUPAC Name8-chloro-1,3-dimethyl-7H-purine-2,6-dione
Molecular FormulaC7H7ClN4O2
Molecular Weight214.61
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
CN1C2=C(C(=O)N(C1=O)C)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)
InChIKey
RYIGNEOBDRVTHA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 8-Chlorotheophylline
CAS: 85-18-7
CID: 10661
Formula: C7H7ClN4O2
MW: 214.61
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight214.61
XLogP30.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass214.0257532
Monoisotopic Mass214.0257532
Topological Polar Surface Area69.3 Ų
Heavy Atom Count14
Formal Charge0
Complexity297
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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Alternative Products

CatalogName
0067208-Chlorotheophylline
HY-W014203S-018-Chlorotheophylline-d6
HY-W014203R8-Chlorotheophylline (Standard)
RM-T081538-01N-Nitroso-8-Chlorotheophylline
AR-P30269-01Pamabrom USP Related Compound A-d6 (8-Chlorotheophylline-d6)
M31480-018,8-Bibaicalein
CUA89082-018,8''-Biskoenigine
TBZ00908,8'-Bieckol
sc-20020NCK2 (8.8)
HY-N8842-018,8''-Bibaicalein

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