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API & reference standards

Promazine-d6 Hydrochloride

Promazine-d6 Hydrochloride is listed in the API and reference-standard collection under CAS 1246819-33-9. Its represented structure has formula C17H21ClN2S and a calculated molecular weight of 326.93 g/mol.

2D chemical structure

H C l 2 H 2 H 2 H N N S 2 H 2 H 2 H

Chemical identity

Catalog name
Promazine-d6 Hydrochloride
Common name
Promazine-d6 Hydrochloride
Chemical name
Not available
CAS
1246819-33-9
SMILES
Cl.[2H]C([2H])([2H])N(CCCN1c2ccccc2Sc2ccccc21)C([2H])([2H])[2H]
InChI
InChI=1S/C17H20N2S.ClH/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19;/h3-6,8-11H,7,12-13H2,1-2H3;1H/i1D3,2D3;
InChIKey
JIVSXRLRGOICGA-TXHXQZCNSA-N
Associated API
Promazine

Record ID: A5603716b223a

Computed properties

C17H21ClN2S Molecular formula
326.9256 g/molMolecular weight
326.1491 DaMonoisotopic exact mass
6.48 ŲTopological polar surface area
4.6628 Calculated LogP (Wildman–Crippen)
94.432 cm³/molMolar refractivity (Wildman–Crippen)
3 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 6 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 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H N S 0 5 10 15 20 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 weight326.925652.15
Calculated LogP (Wildman–Crippen)4.662886.48
Topological polar surface area6.481.80
Hydrogen-bond acceptors333.13
Hydrogen-bond donors011.28
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC17H21ClN2Sdimensionless
Molecular weight326.9256g/mol
Monoisotopic exact mass326.1491Da
Topological polar surface area6.48Ų
Calculated LogP (Wildman–Crippen)4.6628dimensionless
Molar refractivity (Wildman–Crippen)94.432cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors0count
Rotatable bonds (strict)4count
Heavy atoms21count
Heteroatoms4count
Rings3count
Aromatic rings2count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2941fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms6count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area145.5331Ų
Valence electrons112count
Radical electrons0count
Bertz complexity721.0043index
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 Promazine-d6 Hydrochloride

PDE, HBEL and impurity assessment for Promazine-d6 Hydrochloride

For a substance-specific assessment, request a PDE report for Promazine-d6 Hydrochloride or explore HBEL derivation for Promazine-d6 Hydrochloride. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Promazine-d6 Hydrochloride and qualification of impurities related to Promazine-d6 Hydrochloride.

Related Altox services and technical resources

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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