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Icotidine hydrochloride

CAT: 0931-T68819-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T68819-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
71351-65-0
Target
Others
Related Pathways
Others
Bioactivity
Icotidine hydrochloride is an antagonist of histamine at both H1 and H2 receptors.
Smiles
Cl.Cl.Cl.COc1cccnc1CCCCNc1ncc(Cc2ccc(C)nc2)c(=O)[nH]1
Molecular Formula
C21H28Cl3N5O2
Molecular Weight
488.84
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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