Butoconazole nitrate - ≥99% , Cytochrome P450 51 inhibitor, CAS No.64872-77-1, Cytochrome P450 51 inhibitor

CAS: 64872-77-1 Cat. No.: B129311 Molecular Weight: 474.79 EC Number: 613-721-6 PubChem CID: 47471

COA

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Butoconazole nitrate - ≥99% CAS No(64872-77-1) by Aladdin Scientific

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AVAILABLE TO ORDER

GRADE & PURITY ≥99%

Synonyms

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview Specifications Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews

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Why this grade

≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.

📋

Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Overview

Butoconazole nitrate is an anti-fungal agent for IL-2, TNFα, IFN and GM-CSF with IC50 of 7.2 μg/mL, 14.4 μg/mL, 7.36 μg/mL and 7.6 μg/mL, respectively.
Butoconazole nitrate is an imidazole antifungal used in gynecology.

Specifications

Synonyms

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Butoconazole nitrate is an imidazole antifungal used in gynecology.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Mechanism of action

Cytochrome P450 51 inhibitor

Purity

≥99%

Names and Identifiers

Canonical Smiles	C1=CC(=C(C(=C1)Cl)SC(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)Cl.[N+](=O)(O)[O-]
IUPAC Name	1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbutyl]imidazole;nitric acid
InChIKey	ZHPWRQIPPNZNML-UHFFFAOYSA-N
INCHI	1S/C19H17Cl3N2S.HNO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;(H,2,3,4)
Isomeric SMILES	C1=CC(=C(C(=C1)Cl)SC(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)Cl.[N+](=O)(O)[O-]
PubChem CID	47471
Molecular Weight	474.79

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Phenylbutylamines

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylbutylamines
Intermediate Tree Nodes	Not available
Direct Parent	Phenylbutylamines
Alternative Parents	Thiophenol ethers Dichlorobenzenes Alkylarylthioethers Aryl chlorides N-substituted imidazoles Heteroaromatic compounds Organic nitrates Organic nitro compounds Organic nitric acids Azacyclic compounds Sulfenyl compounds Organic oxides Hydrocarbon derivatives Organochlorides Organonitrogen compounds Organopnictogen compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Phenylbutylamine - Aryl thioether - 1,3-dichlorobenzene - Thiophenol ether - Chlorobenzene - Halobenzene - Alkylarylthioether - Aryl chloride - Aryl halide - N-substituted imidazole - Heteroaromatic compound - Azole - Imidazole - Organic nitrate - Organic nitro compound - Organic nitric acid or derivatives - Organic nitric acid - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Sulfenyl compound - Azacycle - Thioether - Organoheterocyclic compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organosulfur compound - Organic oxide - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
External Descriptors	conazole antifungal drug - organic nitrate salt - aryl sulfide - imidazoles - imidazole antifungal drug
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(Human)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

Discover Target: GBA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HSP90AA1 Tchem Heat shock protein HSP 90-alpha (4115 Activities)

Discover Target: HSP90AA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HepG2 (196354 Activities)

Lot Number	Certificate Type	Date	Item
B1512013	Certificate of Analysis	Mar 20, 2026	B129311
D2218005	Certificate of Analysis	Jan 14, 2025	B129311
D2218008	Certificate of Analysis	Jan 14, 2025	B129311
D2218010	Certificate of Analysis	Jan 14, 2025	B129311

Solubility	DMSO 95 mg/mL Water <1 mg/mL Ethanol <1 mg/mL
Sensitivity	Heat, light sensitive
Melt Point(°C)	163 °C
Molecular Weight	474.800 g/mol
XLogP3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	473.013 Da
Monoisotopic Mass	473.013 Da
Topological Polar Surface Area	109.000 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	408.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	2