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Cafedrine

CAT: 0931-T30686-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T30686-01Size:1 mg
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CAS Number
58166-83-9
Target
Others
Related Pathways
Others
Purity
>99.99%
Bioactivity
Cafedrine (Cafedrin) is found in tea and coffee and has a central nervous system stimulant effect.Cafedrine is often used in a 20:1 combination with a fixed dose of cortisone in the study of acute hypotension.
Smiles
C(CN[C@H]([C@H](O)C1=CC=CC=C1)C)N2C3=C(N(C)C(=O)N(C)C3=O)N=C2
Molecular Formula
C18H23N5O3
Molecular Weight
357.41
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3,7-Dihydro-7-(2-(((1S,2R)-2-hydroxy-1-methyl-2-phenylethyl)amino)ethyl)-1,3-dimethyl-1H-purine-2,6-dione

Cafedrine is an oxopurine.

CAS Number58166-83-9
PubChem CID5489638
IUPAC Name7-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
Molecular FormulaC18H23N5O3
Molecular Weight357.4
XLogP0.3
Topological Polar Surface Area90.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count26
Formal Charge0
Complexity525
SMILES
C[C@@H]([C@@H](C1=CC=CC=C1)O)NCCN2C=NC3=C2C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3/t12-,15-/m0/s1
InChIKey
UJSKUDDDPKGBJY-WFASDCNBSA-N
Chemical Structure
2D Structure
2D structure of 3,7-Dihydro-7-(2-(((1S,2R)-2-hydroxy-1-methyl-2-phenylethyl)amino)ethyl)-1,3-dimethyl-1H-purine-2,6-dione
CAS: 58166-83-9
CID: 5489638
Formula: C18H23N5O3
MW: 357.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight357.4
XLogP30.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass357.18008961
Monoisotopic Mass357.18008961
Topological Polar Surface Area90.7 Ų
Heavy Atom Count26
Formal Charge0
Complexity525
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TRC-C799035-100MG(-)-Cafedrine
GTR19195243-01Cafedrine
443757-01(-) -Cafedrine
GTR19195242-01Cafedrine HCl
HY-157655Cafedrine-theodrenaline
CS-O-51893N-Nitroso Cafedrine
CS-O-61242Rac-Cafedrine Nitroso Impurity 1

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