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Desacetyl Diltiazem-d6

CAT: 0572-TRC-D288688-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D288688-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1246820-35-8
Synonyms
(2S-cis)-5-[(Dimethylamino-d6)ethyl]-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one; Deacetyl-d-diltiazem-d6; Deacetyldiltiazem-d6;
Hazard Statement
Harmful if swallowed.
Purity
>95% (HPLC)
Smiles
O[C@@H](C(N(CCN(C([2H])([2H])[2H])C([2H])([2H])[2H])C(C=CC=C1)=C1S2)=O)[C@@H]2C3=CC=C(OC)C=C3
Molecular Formula
C20H18D6N2O3S
Molecular Weight
378.52
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Desacetyl Diltiazem-d6
CAS Number1246820-35-8
PubChem CID71315571
IUPAC Name(2S,3S)-5-[2-[bis(trideuteriomethyl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
Molecular FormulaC20H24N2O3S
Molecular Weight378.5
XLogP2.5
Topological Polar Surface Area78.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity468
SMILES
[2H]C([2H])([2H])N(CCN1C2=CC=CC=C2S[C@H]([C@H](C1=O)O)C3=CC=C(C=C3)OC)C([2H])([2H])[2H]
InChI
InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3/t18-,19+/m1/s1/i1D3,2D3
InChIKey
NZHUXMZTSSZXSB-GGGMJEGDSA-N
Chemical Structure
2D Structure
2D structure of Desacetyl Diltiazem-d6
CAS: 1246820-35-8
CID: 71315571
Formula: C20H24N2O3S
MW: 378.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight378.5
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass378.18842428
Monoisotopic Mass378.18842428
Topological Polar Surface Area78.3 Ų
Heavy Atom Count26
Formal Charge0
Complexity468
Isotope Atom Count6
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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