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Clentiazem (free base)

CAT: 0931-T68221-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T68221-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
96125-53-0
Target
Others
Related Pathways
Others
Bioactivity
Clentiazem (free base) is a calcium channel blocker. It is a chlorine derivative of diltiazem.
Smiles
O(C(C)=O)[C@@H]1[C@@H](SC=2C(N(CCN(C)C)C1=O)=CC=C(Cl)C2)C3=CC=C(OC)C=C3
Molecular Formula
C22H25ClN2O4S
Molecular Weight
448.96
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Clentiazem

structure given in first source

CAS Number96125-53-0
PubChem CID57026
IUPAC Name[(2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
Molecular FormulaC22H25ClN2O4S
Molecular Weight449.0
XLogP3.7
Topological Polar Surface Area84.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity600
SMILES
CC(=O)O[C@@H]1[C@@H](SC2=C(C=CC(=C2)Cl)N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC
InChI
InChI=1S/C22H25ClN2O4S/c1-14(26)29-20-21(15-5-8-17(28-4)9-6-15)30-19-13-16(23)7-10-18(19)25(22(20)27)12-11-24(2)3/h5-10,13,20-21H,11-12H2,1-4H3/t20-,21+/m1/s1
InChIKey
GYKFWCDBQAFCLJ-RTWAWAEBSA-N
Chemical Structure
2D Structure
2D structure of Clentiazem
CAS: 96125-53-0
CID: 57026
Formula: C22H25ClN2O4S
MW: 449.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight449.0
XLogP33.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass448.1223562
Monoisotopic Mass448.1223562
Topological Polar Surface Area84.4 Ų
Heavy Atom Count30
Formal Charge0
Complexity600
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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