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Cilansetron Hydrochloride

CAT: 0931-T30936-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T30936-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
209859-87-0
Target
Others, 5-HT Receptor
Related Pathways
GPCR/G Protein, Neuroscience, Others
Bioactivity
Cilansetron Hydrochloride can be used for irritable Bowel Syndrome (IBS) with Diarrhea Predominance.
Smiles
O=C1C=2C=3C=4N(C2CC[C@@H]1CN5C(C)=NC=C5)CCCC4C=CC3.Cl.O
Molecular Formula
C20H24ClN3O2
Molecular Weight
373.88
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Cilansetron Hydrochloride

See also: Cilansetron (has active moiety).

CAS Number209859-87-0
PubChem CID11360816
IUPAC Name(12R)-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10(15)-tetraen-11-one;hydrate;hydrochloride
Molecular FormulaC20H24ClN3O2
Molecular Weight373.9
Topological Polar Surface Area40.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity509
SMILES
CC1=NC=CN1C[C@H]2CCC3=C(C2=O)C4=CC=CC5=C4N3CCC5.O.Cl
InChI
InChI=1S/C20H21N3O.ClH.H2O/c1-13-21-9-11-22(13)12-15-7-8-17-18(20(15)24)16-6-2-4-14-5-3-10-23(17)19(14)16;;/h2,4,6,9,11,15H,3,5,7-8,10,12H2,1H3;1H;1H2/t15-;;/m1../s1
InChIKey
JXQUEAGLZNCBHC-QCUBGVIVSA-N
Chemical Structure
2D Structure
2D structure of Cilansetron Hydrochloride
CAS: 209859-87-0
CID: 11360816
Formula: C20H24ClN3O2
MW: 373.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight373.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass373.1557047
Monoisotopic Mass373.1557047
Topological Polar Surface Area40.8 Ų
Heavy Atom Count26
Formal Charge0
Complexity509
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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