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CI-943

CAT: 0013-GTR19203495-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19203495-03Size:100 mg
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Description
CI-943
CAS Number
89239-35-0
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Smiles
CN1C=2C=3N (C (C) =NC2C (C) =N1) CC (CC) N3
Molecular Formula
C12H17N5
Molecular Weight
231.3
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CI 943

structure given in first source

CAS Number89239-35-0
PubChem CID146009
IUPAC Name11-ethyl-3,5,8-trimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene
Molecular FormulaC12H17N5
Molecular Weight231.30
XLogP0.5
Topological Polar Surface Area45.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count17
Formal Charge0
Complexity388
SMILES
CCC1CN2C(=NC3=C(C2=N1)N(N=C3C)C)C
InChI
InChI=1S/C12H17N5/c1-5-9-6-17-8(3)13-10-7(2)15-16(4)11(10)12(17)14-9/h9H,5-6H2,1-4H3
InChIKey
YFAVYALYCRERKH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CI 943
CAS: 89239-35-0
CID: 146009
Formula: C12H17N5
MW: 231.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight231.30
XLogP30.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass231.14839556
Monoisotopic Mass231.14839556
Topological Polar Surface Area45.8 Ų
Heavy Atom Count17
Formal Charge0
Complexity388
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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