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API & reference standards

Tizanidine hydrochloride

Tizanidine hydrochloride is listed in the API and reference-standard collection under CAS 64461-82-1. Its represented structure has formula C9H9Cl2N5S and a calculated molecular weight of 290.18 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Tizanidine hydrochloride
Common name
Tizanidine hydrochloride
Chemical name
5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;hydrochloride
CAS
64461-82-1
SMILES
Cl.Clc1ccc2nsnc2c1NC1=NCCN1
InChI
InChI=1S/C9H8ClN5S.ClH/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9;/h1-2H,3-4H2,(H2,11,12,13);1H
InChIKey
ZWUKMNZJRDGCTQ-UHFFFAOYSA-N

Record ID: Afe0654d42e7e

Computed properties

C9H9Cl2N5S Molecular formula
290.179 g/molMolecular weight
288.9956 DaMonoisotopic exact mass
62.2 ŲTopological polar surface area
2.1376 Calculated LogP (Wildman–Crippen)
73.6004 cm³/molMolar refractivity (Wildman–Crippen)
6 countHydrogen-bond acceptors
2 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.

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 S 0 2 4 6 8 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 weight290.17941.22
Calculated LogP (Wildman–Crippen)2.137645.13
Topological polar surface area62.242.83
Hydrogen-bond acceptors675.83
Hydrogen-bond donors264.87
Rotatable bonds (strict)112.12

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC9H9Cl2N5Sdimensionless
Molecular weight290.179g/mol
Monoisotopic exact mass288.9956Da
Topological polar surface area62.2Ų
Calculated LogP (Wildman–Crippen)2.1376dimensionless
Molar refractivity (Wildman–Crippen)73.6004cm³/mol
Hydrogen-bond acceptors6count
Hydrogen-bond donors2count
Rotatable bonds (strict)1count
Heavy atoms17count
Heteroatoms8count
Rings3count
Aromatic rings2count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles1count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2222fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area113.0153Ų
Valence electrons90count
Radical electrons0count
Bertz complexity567.5116index
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 Tizanidine hydrochloride

PDE, HBEL and impurity assessment for Tizanidine hydrochloride

For a substance-specific assessment, request a PDE report for Tizanidine hydrochloride or explore HBEL derivation for Tizanidine 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 Tizanidine hydrochloride and qualification of impurities related to Tizanidine hydrochloride.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

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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