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API & reference standards

Terbinafine-d7 Hydrochloride

Terbinafine-d7 Hydrochloride is listed in the API and reference-standard collection under CAS 1185240-27-0. Its represented structure has formula C21H26ClN and a calculated molecular weight of 334.94 g/mol.

2D chemical structure

H C l 2 H 2 H 2 H N 2 H 2 H 2 H 2 H ( E )

Chemical identity

Catalog name
Terbinafine-d7 Hydrochloride
Common name
Terbinafine-d7 Hydrochloride
Chemical name
(E)-N-[(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride
CAS
1185240-27-0
SMILES
Cl.[2H]c1c([2H])c([2H])c2c(CN(C)C/C=C/C#CC(C)(C)C)c([2H])c([2H])c([2H])c2c1[2H]
InChI
InChI=1S/C21H25N.ClH/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19;/h5-7,9-14H,16-17H2,1-4H3;1H/b9-5+;/i6D,7D,10D,11D,12D,13D,14D;
InChIKey
BWMISRWJRUSYEX-MDEWEQOFSA-N
Associated API
Terbinafine

Record ID: Af97b1345bfd3

Computed properties

C21H26ClN Molecular formula
334.9417 g/molMolecular weight
334.2193 DaMonoisotopic exact mass
3.24 ŲTopological polar surface area
5.2991 Calculated LogP (Wildman–Crippen)
103.901 cm³/molMolar refractivity (Wildman–Crippen)
1 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 7 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 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 weight334.941754.45
Calculated LogP (Wildman–Crippen)5.299191.48
Topological polar surface area3.241.30
Hydrogen-bond acceptors14.43
Hydrogen-bond donors011.28
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC21H26ClNdimensionless
Molecular weight334.9417g/mol
Monoisotopic exact mass334.2193Da
Topological polar surface area3.24Ų
Calculated LogP (Wildman–Crippen)5.2991dimensionless
Molar refractivity (Wildman–Crippen)103.901cm³/mol
Hydrogen-bond acceptors1count
Hydrogen-bond donors0count
Rotatable bonds (strict)4count
Heavy atoms23count
Heteroatoms2count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3333fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms7count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area156.1848Ų
Valence electrons122count
Radical electrons0count
Bertz complexity1,037.9472index
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 Terbinafine-d7 Hydrochloride

PDE, HBEL and impurity assessment for Terbinafine-d7 Hydrochloride

For a substance-specific assessment, request a PDE report for Terbinafine-d7 Hydrochloride or explore HBEL derivation for Terbinafine-d7 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 Terbinafine-d7 Hydrochloride and qualification of impurities related to Terbinafine-d7 Hydrochloride.

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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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