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8-(3-Chlorostyryl)caffeine

CAT: 0607-B7355-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-B7355-10Size:10 mg
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Description
adenosine A2A receptor antagonist and MAO-B inhibitor
CAS Number
147700-11-6
Product Name Alternative
(E)-8-(3-chlorostyryl)-1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione
Field of Research
GPCR G protein Adenosine Receptor
Form
Pale yellow solid
Solubility
<8.27mg/ml in DMSO
Smiles
CN1C(/C([H])=C([H])/C2=CC(Cl)=CC=C2)=NC(N(C3=O)C)=C1C(N3C)=O
Molecular Formula
C16H15ClN4O2
Molecular Weight
330.77
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

8-(3-Chlorostyryl)caffeine

8-(3-chlorostyryl)caffeine is caffeine substituted at its 8-position by an (E)-3-chlorostyryl group. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and an adenosine A2A receptor antagonist. It is a trimethylxanthine and a member of monochlorobenzenes. It is functionally related to a caffeine.

CAS Number147700-11-6
PubChem CID5353365
IUPAC Name8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
Molecular FormulaC16H15ClN4O2
Molecular Weight330.77
XLogP2.5
Topological Polar Surface Area58.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count23
Formal Charge0
Complexity526
SMILES
CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)/C=C/C3=CC(=CC=C3)Cl
InChI
InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+
InChIKey
WBWFIUAVMCNYPG-BQYQJAHWSA-N
Chemical Structure
2D Structure
2D structure of 8-(3-Chlorostyryl)caffeine
CAS: 147700-11-6
CID: 5353365
Formula: C16H15ClN4O2
MW: 330.77
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight330.77
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass330.0883534
Monoisotopic Mass330.0883534
Topological Polar Surface Area58.4 Ų
Heavy Atom Count23
Formal Charge0
Complexity526
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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