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Icotidine hydrochloride

CAT: 0013-GTR19211127-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19211127-01Size:25 mg
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Description
Icotidine hydrochloride is a dual histamine H1 and H2 receptor antagonist. This small molecule is utilized in research to investigate histamine signaling pathways in both in vitro cellular assays and in vivo physiological studies, particularly related to gastric acid secretion and allergic responses.
CAS Number
71351-65-0
Smiles
Cl.Cl.Cl.COc1cccnc1CCCCNc1ncc (Cc2ccc (C) nc2) c (=O) [nH]1
Molecular Formula
C21H28Cl3N5O2
Molecular Weight
488.84
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Icotidine hydrochloride
CAS Number71351-65-0
PubChem CID130557
IUPAC Name2-[4-(3-methoxy-2-pyridinyl)butylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one;trihydrochloride
Molecular FormulaC21H28Cl3N5O2
Molecular Weight488.8
Topological Polar Surface Area88.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count31
Formal Charge0
Complexity577
SMILES
CC1=NC=C(C=C1)CC2=CN=C(NC2=O)NCCCCC3=C(C=CC=N3)OC.Cl.Cl.Cl
InChI
InChI=1S/C21H25N5O2.3ClH/c1-15-8-9-16(13-24-15)12-17-14-25-21(26-20(17)27)23-10-4-3-6-18-19(28-2)7-5-11-22-18;;;/h5,7-9,11,13-14H,3-4,6,10,12H2,1-2H3,(H2,23,25,26,27);3*1H
InChIKey
NFXGPXPZKQLGKZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Icotidine hydrochloride
CAS: 71351-65-0
CID: 130557
Formula: C21H28Cl3N5O2
MW: 488.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight488.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass487.130858
Monoisotopic Mass487.130858
Topological Polar Surface Area88.5 Ų
Heavy Atom Count31
Formal Charge0
Complexity577
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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