Research chemical

Butoconazole

CAS Number: 64872-76-0

Butoconazole molecular structure, CAS 64872-76-0 — Chemical structure

Product details

Identity & specification

Molecular formula: C19H17Cl3N2S
Molecular weight: 411.8 g/mol
Product type: Research-use catalog compound
Documentation: COA / SDS available by request

For laboratory research and professional procurement workflows.

Technical identifiers

Show PubChem, InChIKey, IUPAC, and SMILES

PubChem CID

47472

Exact Mass

410.017803

InChIKey

SWLMUYACZKCSHZ-UHFFFAOYSA-N

IUPAC Name

1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbutyl]imidazole

SMILES String

C1=CC(=C(C(=C1)Cl)SC(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)Cl

Physical Properties

Appearance

Solid

Show more physical data

XLogP

6.4

Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.

Computed Structure Descriptors

Show calculated structure fields

Heavy atom count

25

H-bond acceptors

2

H-bond donors

0

Rotatable bonds

7

Ring count

3

Aromatic rings

3

Topological polar surface area

17.82 Å²

Computed LogP

6.64

Fragment-like structure rule

No

Lead-like structure rule

No

Drug-like structure rule

No

Structure family

n heterocycle ligand

Precious metal motif

No

Transition metal motif

No

Phosphine ligand motif

No

N-heterocycle motif

Yes

Boronic acid motif

No

Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.

Catalog Facts

Structural features

Butoconazole (CAS 64872-76-0) is listed in the Life Science portfolio, with molecular formula C19H17Cl3N2S and molecular weight 411. 80 g/mol.

Sourcing context

Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.

Research use context

Intended for life-science research and analytical workflows; structure-derived tags include nitrogen-containing heterocycle.

Documentation needs

SDS signal word: Warning; hazard codes: H302, H315, H319, H335; For research use only.

Applications & Classification

Life Science ResearchResearch intermediateCustom synthesis building blockResearch chemical sourcingCustom synthesis and catalog availability reviewCOA, SDS, pricing, and fulfillment workflow

Biological target reference

ChEMBL reports experimental activity evidence for: Androgen receptor (Rattus norvegicus) — 2 assays; Progesterone receptor (Homo sapiens) — 2 assays; 5-hydroxytryptamine receptor 2A (Homo sapiens) — 2 assays; 5-hydroxytryptamine receptor 2B (Homo sapiens) — 2 assays; Alpha-1A adrenergic receptor (Homo sapiens) — 2 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.

Androgen receptor

Rattus norvegicus · SINGLE PROTEIN · 2 qualifying assays · 1 documents · best pChEMBL 5.04

Experimental evidence source: ChEMBL

Progesterone receptor

Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents · best pChEMBL 5.04

Experimental evidence source: ChEMBL

5-hydroxytryptamine receptor 2A

Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents

Experimental evidence source: ChEMBL

5-hydroxytryptamine receptor 2B

Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents

Experimental evidence source: ChEMBL

Alpha-1A adrenergic receptor

Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents

Experimental evidence source: ChEMBL

Safety & Handling

Handling & Storage

Keep container tightly closed and dry.
Store in a well-ventilated place.

PPE

Respiratory protection if needed

First Aid

Do not give anything to an unconscious person.
Rinse mouth with water.

Stability / Reactivity

Reactivity and reaction stability.
Carbon monoxide, carbon dioxide, hydrogen chloride, nitrogen oxides, sulfur oxides.

Disposal

Waste product.
Dispose of remaining and non-recyclable solutions to a licensed company.

Show additional safety reference fields

Fire Fighting

If necessary, wear a self-contained breathing apparatus during firefighting.

Accidental Release

Do not generate dust when collecting and disposing.
Sweep and shovel up.

For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.

Preliminary Safety Reference

For supplier-issued SDS or COA, submit a documentation request.

Safety Reference / SDS Request

Synonyms & references

Names & Synonyms

ButoconazolButoconazolumGynofortRS 35887-10-31-[4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl]-1H-imidazole

Show all synonyms

1-{4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl}-1H-imidazole1H-Imidazole, 1-(4-(4-chlorophenyl)-2-((2,6-dichlorophenyl)thio)butyl)-, (+-)-1-[4-(4-Chloro-phenyl)-2-(2,6-dichloro-phenylsulfanyl)-butyl]-1H-imidazole(+-)-1-[4-(4-Chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl]-1H-imidazole1-(4-(4-chlorophenyl)-2-((2,6-dichlorophenyl)sulfanyl)butyl)-1H-imidazole(+-)-1-(4-(4-Chlorophenyl)-2-((2,6-dichlorophenyl)thio)butyl)-1H-imidazole1-(4-(4-Chloro-phenyl)-2-(2,6-dichloro-phenylsulfanyl)-butyl)-1H-imidazole1-(4-(4-Chlorophenyl)-2-(2,6-dichlorophenylthio)-n-butyl)-1H-imidazoleButaconazoleButoconazol [INN-Spanish]Butoconazolum [INN-Latin]Butoconazole (INN)1-(4-(4-chlorophenyl)-2-((2,6-dichlorophenyl)thio)butyl)-1H-imidazole1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanyl-butyl]imidazoleBUTOCONAZOLE [INN]

External Identifiers

DSSTOX SUBSTANCE ID: DTXSID2048537CHEMBL ID: CHEMBL1295CHEBI ID: CHEBI:3240UNII: 0Q771797PHDRUGBANK ID: DB00639HMDB ID: HMDB0014777KEGG ID: C08065KEGG ID: D07598METABOLOMICS WORKBENCH ID: 145377NCI THESAURUS CODE: C79927PHARMGKB ID: PA164781353RXCUI: 19884WIKIDATA ID: Q2928948

Literature & Patent References

DOI 10.1016/j.ejmech.2025.117528Targeting biofilm formation in Candida albicans with halogenated pyrrolopyrimidine derivatives.PMID 40121868Targeting biofilm formation in Candida albicans with halogenated pyrrolopyrimidine derivatives.DOI 10.1016/j.isci.2024.108907Identification and evaluation of small-molecule inhibitors against the dNTPase SAMHD1 via a comprehensive screening funnel PMID 38318365Identification and evaluation of small-molecule inhibitors against the dNTPase SAMHD1 via a comprehensive screening funnel DOI 10.1038/s41467-023-40064-9A preclinical secondary pharmacology resource illuminates target-adverse drug reaction associations of marketed drugs.PMID 37468498A preclinical secondary pharmacology resource illuminates target-adverse drug reaction associations of marketed drugs.DOI 10.6019/CHEMBL4651402Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity DOI 10.6019/CHEMBL4808148HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators

Documentation & Compliance Facts

Compliance Facts

Signal word: Warning

Supplier SDS reference cue; confirm supplier documentation before use.

Hazard statements: H302, H315, H319, H335

Supplier SDS hazard code reference; confirm full text in supplier documentation.

Precautionary statements: P261, P305+P351+P338

Supplier SDS precautionary code reference; confirm full text in supplier documentation.

Shipment review: Required

Documentation available by request

Certificate of Analysis (COA): By request

Supplier Safety Data Sheet (SDS): By request

Purity and pack size confirmation: By request

Availability and lead time review: Confirmed by RFQ

Shipment documentation review: By request

For supplier-issued documentation by request, use the RFQ actions on this page.Review preliminary safety reference

What happens after RFQ

1We review the CAS identity, quantity, and documentation request.
2We check sourcing options, supplier availability, COA/SDS, purity, pack size, and lead time.
3We review destination and shipment documentation needs when applicable.
4We follow up with a quotation or clarification request.

Text Reference Cues

Additional text reference cues are not available for this catalog entry.

Non-public references are shown as text only and do not imply equivalence, availability, or shared use.

Procurement notes

Sourcing context and documentation notes

Show details

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Package and specification

Use the quote panel for visible public options. Additional quantities or specifications can be reviewed by RFQ.

Final lot confirmation

Purity, lot identity, and batch-specific documentation are confirmed before procurement decisions.

Supply documentation

Supplier-issued COA and SDS can be requested before handling, storage, shipment, or procurement decisions.

Quotation review

Final quote depends on quantity, lead time, destination, and supplier confirmation.

Procurement questions

Is CAS 64872-76-0 in stock?

Butoconazole is in stock. Estimated delivery: 5–9 business days. Submit an RFQ to confirm final price, lot specification, documentation, and destination-specific shipping terms.

How is the final price confirmed?

The page shows a public reference price in the quote panel. Submit an RFQ to confirm current price, quantity breaks, lead time, and destination-specific shipping requirements.

Can MolGraph provide COA or SDS for CAS 64872-76-0?

Yes. Supplier-issued COA and SDS can be requested during the RFQ workflow. Lot-specific documents depend on supplier and batch confirmation.