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Caulophylline

CAS No.:
486-86-2
Catalog Number:
AG00DCDI
Molecular Formula:
C12H16N2O
Molecular Weight:
204.2682
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Product Description
Catalog Number:
AG00DCDI
Chemical Name:
Caulophylline
CAS Number:
486-86-2
Molecular Formula:
C12H16N2O
Molecular Weight:
204.2682
MDL Number:
MFCD00211091
IUPAC Name:
(1R,9S)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
InChI:
InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/t9-,10+/m0/s1
InChI Key:
CULUKMPMGVXCEI-VHSXEESVSA-N
SMILES:
CN1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1
EC Number:
207-643-8
UNII:
TT0MW69NCI
Properties
Complexity:
359  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
2  
Defined Bond Stereocenter Count:
0
Exact Mass:
204.126g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
204.273g/mol
Monoisotopic Mass:
204.126g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
23.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7  
Literature
Title Journal
The Chinese herbal medicine Sophora flavescens activates pregnane X receptor. Drug metabolism and disposition: the biological fate of chemicals 20101201
In silico characterization of cytisinoids docked into an acetylcholine binding protein. Bioorganic & medicinal chemistry letters 20100615
Relative and absolute configuration of antitumor agent SW-163D. Bioscience, biotechnology, and biochemistry 20071201
Electron ionization mass spectral study of selected N-amide and N-alkyl derivatives of cytisine. Rapid communications in mass spectrometry : RCM 20070101
Halogenated cytisine derivatives as agonists at human neuronal nicotinic acetylcholine receptor subtypes. Neuropharmacology 20030301
Properties