Basic information
- CAS
64872-77-1- Standard SMILES
Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1.O=[N+]([O-])O- InChIKey
ZHPWRQIPPNZNML-UHFFFAOYSA-N- Molecular formula
- C19H18Cl3N3O3S
- Average molar mass
- 474.8 g/mol
- Monoisotopic mass
- 473.013446
Overview
Butoconazole nitrate is an organic nitrate salt obtained by reaction of equimolar amounts of butaconazole and nitric acid. An antifungal agent, it is used in gynaecology for treatment of vulvovaginal infections caused by Candida species, particularly Candida albicans. It is a member of imidazoles, an aryl sulfide, an organic nitrate salt, an imidazole antifungal drug and a conazole antifungal drug. It contains a butoconazole(1+).
Names & identifiers
- Preferred name
- Butoconazole Nitrate
- IUPAC
- 1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbutyl]imidazole;nitric acid
- English name
- Butoconazole nitrate
- Molecular formula
- C19H18Cl3N3O3S
- Molecular weight
- 474.79
Names & synonyms
BUTOCONAZOLE NITRATE64872-77-1FemstatGynomykGynazole-1ExelgynFemstat 3Mycelex-3RS-35887GynazoleDTXSID6045452RS-35887-00-10-3
Show more names
GynomyBuconazole nitrateButocozole nitrateBUTOCONAZOLENITRILEBUTACONAZOLE NITRATE
(+-)-1-(4-(4-Chlorophenyl)-2-((2,6-dichlorophenyl)thio)butyl)-1H-imidazole mononitrateCHEBI:32414805237NP5DTXCID4025452Gynazole 1RefChem:56484MFCD00058159Butoconazole (nitrate)
Database identifiers
- CAS
64872-77-1- PubChem CID
- 47471
- DTXSID
DTXSID6045452- ChEMBL
CHEMBL1200398- ChEBI
CHEBI:3241- UNII
- 4805237NP5
- EC Number
- 613-721-6
Properties
Computed structural properties
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 408
Experimental & physicochemical properties
Human Drugs
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
Physicochemical properties
- Melting point
- 159 °C · 159°C (dec.)
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- DMSO or DMF: soluble
- form
- powder
- color
- White to Off-White
- Merck
- 14 · 14,1529
- InChI
- 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)
- InChIKey
- ZHPWRQIPPNZNML-UHFFFAOYSA-N
- SMILES
- C(CN1C=NC=C1)(SC1C(Cl)=CC=CC=1Cl)CCC1=CC=C(Cl)C=C1.[N+]([O-])(=O)O
- CAS DataBase Reference
- 64872 · 64872-77-1(CAS DataBase Reference)
- FDA UNII
- 4805237 NP5 · 4805237NP5
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 301 · P301+P312+P330
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- WGK Germany
- 3 · 3
- RTECS
- 4399500 · NI4399500
- HS Code
- 2933290000 · 2933290000
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
- Toxicity
- 50 in · LD50 in mice, male, female rats (mg/kg): >3200, >3200, 1720 orally; >1600, 940, 940 i.p. (Walker)
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- rtecs
- NI4399500
- hs_code
- 2933290000
- Toxicity
- LD50 in mice, male, female rats (mg/kg): >3200, >3200, 1720 orally; >1600, 940, 940 i.p. (Walker)
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P301+P312+P330
Chemistry & industry
Pharmacology
FDA Pharmacological Classification
BUTOCONAZOLE NITRATE
Azole Antifungal [EPC]; Azoles [CS]
MeSH Pharmacological ClassificationSubstances that destroy fungi by suppressing their ability to grow or reproduce. They differ from FUNGICIDES, INDUSTRIAL because they defend against fungi present in human or animal tissues.
Applications
DescriptionButoconazole Nitrate is the nitrate salt form of butaconazole, a synthetic imidazole derivative with fungistatic properties. Butoconazole is an imidazole antifungal agent that completely inhibits the growth of various fungi in vitro when used at concentrations of 0.05-30 μg/ml. It is active against vaginal infections of pure and mixed strains of C. albicans in mice when used vaginally at concentrations of 0.25-2% and 0.1-1%, respectively. Formulations containing butoconazole have been used in the treatment of vaginal yeast infections. Butoconazole Nitrate is an antifungal imidazole antimycotics. It is useful in the topical treatment of vulvovaginal candidiasis, being similar in effectiveness to miconazole and clotrimazole.
UsesImidazole derivative with antifungal properties
Upstream & downstream products
Upstream raw materials
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
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Additional notes
DefinitionChEBI: An organic nitrate salt obtained by reaction of equimolar amounts of butaconazole and nitric acid. An antifungal agent, it is used in gynaecology for treatment of vulvovaginal infections caused by Candida species, particularly Candida a bicans.
Related reactions
1 records
Compound notes
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