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API & reference standards

Diltiazem-D3 Hydrochloride

Diltiazem-D3 Hydrochloride is listed in the API and reference-standard collection under CAS 1217623-80-7. Its represented structure has formula C22H27ClN2O4S and a calculated molecular weight of 454.01 g/mol.

2D chemical structure

H C l 2 H 2 H 2 H N N O O O O S ( S ) ( S )

Chemical identity

Catalog name
Diltiazem-D3 Hydrochloride
Common name
Diltiazem-D3 Hydrochloride
Chemical name
Not available
CAS
1217623-80-7
SMILES
Cl.[2H]C([2H])([2H])N(C)CCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Sc2ccccc21
InChI
InChI=1S/C22H26N2O4S.ClH/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3;/h5-12,20-21H,13-14H2,1-4H3;1H/t20-,21+;/m1./s1/i2D3;
InChIKey
HDRXZJPWHTXQRI-ZOFGQJPPSA-N
Associated API
Diltiazem

Record ID: A93bd388a6578

Computed properties

C22H27ClN2O4S Molecular formula
454.0063 g/molMolecular weight
453.1568 DaMonoisotopic exact mass
59.08 ŲTopological polar surface area
3.7903 Calculated LogP (Wildman–Crippen)
121.743 cm³/molMolar refractivity (Wildman–Crippen)
6 countHydrogen-bond acceptors
0 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. The SMILES contains 2 disconnected components. Calculations retain all represented components. The structure contains 3 isotopically specified atoms.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 2 4 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H N O S 0 6 12 18 24 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight454.006379.47
Calculated LogP (Wildman–Crippen)3.790375.44
Topological polar surface area59.0840.07
Hydrogen-bond acceptors675.83
Hydrogen-bond donors011.28
Rotatable bonds (strict)669.73

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC22H27ClN2O4Sdimensionless
Molecular weight454.0063g/mol
Monoisotopic exact mass453.1568Da
Topological polar surface area59.08Ų
Calculated LogP (Wildman–Crippen)3.7903dimensionless
Molar refractivity (Wildman–Crippen)121.743cm³/mol
Hydrogen-bond acceptors6count
Hydrogen-bond donors0count
Rotatable bonds (strict)6count
Heavy atoms30count
Heteroatoms8count
Rings3count
Aromatic rings2count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3636fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms3count
Potential atom stereocenters2count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area191.693Ų
Valence electrons162count
Radical electrons0count
Bertz complexity974.8584index
Balaban J0index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Diltiazem-D3 Hydrochloride

PDE, HBEL and impurity assessment for Diltiazem-D3 Hydrochloride

For a substance-specific assessment, request a PDE report for Diltiazem-D3 Hydrochloride or explore HBEL derivation for Diltiazem-D3 Hydrochloride. These services address exposure limits using toxicological evidence and the intended use of the substance.

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Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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