기본 정보
- CAS
64872-77-1- 표준 SMILES
Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1.O=[N+]([O-])O- InChIKey
ZHPWRQIPPNZNML-UHFFFAOYSA-N- 분자식
- C19H18Cl3N3O3S
- 평균 분자량
- 474.8 g/mol
- 단동위원소 질량
- 473.013446
개요
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+).
이름 및 식별자
- 우선 이름
- Butoconazole Nitrate
- IUPAC
- 1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbutyl]imidazole;nitric acid
- 영어명
- Butoconazole nitrate
- 분자식
- C19H18Cl3N3O3S
- 분자량
- 474.79
이름 및 동의어
BUTOCONAZOLE NITRATE64872-77-1FemstatGynomykGynazole-1ExelgynFemstat 3Mycelex-3RS-35887GynazoleDTXSID6045452RS-35887-00-10-3
이름 더 보기
GynomyBuconazole nitrateButocozole nitrateBUTOCONAZOLENITRILEBUTACONAZOLE NITRATE
(+-)-1-(4-(4-Chlorophenyl)-2-((2,6-dichlorophenyl)thio)butyl)-1H-imidazole mononitrateCHEBI:32414805237NP5DTXCID4025452Gynazole 1RefChem:56484MFCD00058159Butoconazole (nitrate)
데이터베이스 식별자
- CAS
64872-77-1- PubChem CID
- 47471
- DTXSID
DTXSID6045452- ChEMBL
CHEMBL1200398- ChEBI
CHEBI:3241- UNII
- 4805237NP5
- EC Number
- 613-721-6
물성
구조 계산 물성
- 극성 표면적
- 109 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 408
실험 및 물리화학적 성질
Human Drugs
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
물리화학적 성질
- 녹는점
- 159 °C · 159°C (dec.)
- 저장 조건
- 2 · Sealed in dry,2-8°C
- 용해도
- DMSO 또는 DMF에 용해됨
- 물리적 상태
- 가루
- 색상
- 흰색에서 황백색까지
- 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
화학적 성질
Butoconazole nitrate is a white to off-white crystalline powder with a molecular weight of 474.79. It is sparingly soluble in methanol, slightly soluble in chloroform, methylene chloride, acetone, and ethanol, very slightly soluble in ethyl acetate, and practically insoluble in water. It melts at about 159°C with decomposition.
안전 및 규제
GHS 분류
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.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- 3
- rtecs
- NI4399500
- 독성
- LD50 in mice, male, female rats (mg/kg): >3200, >3200, 1720 orally; >1600, 940, 940 i.p. (Walker)
- HS 번호
- 2933290000
- risk_code
- 22
- hazard_code
- Xn
- Hazard Classifications
- Acute Tox. 4 Oral
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
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.
응용 분야
개요Butoconazole 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.
용도Imidazole derivative with antifungal properties
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추가 설명
정의ChEBI: 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.
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