基本情報
- 標準SMILES
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1- InChIKey
OWEGWHBOCFMBLP-UHFFFAOYSA-N- 分子式
- C15H17ClN2O2
- 平均分子量
- 292.76 g/mol
- 単同位体質量
- 292.09785546
概要
1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one is a ketone that is butan-2-one substituted by a 4-chlorophenoxy and a 1H-imidazol-1-yl group at position 1 and 2 methyl groups at position 3. It is a hemiaminal ether, a ketone, a member of imidazoles, an aromatic ether and a member of monochlorobenzenes.
名称と識別子
- 優先名称
- Climbazole
- IUPAC
- 1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one
- 現地名
- クリンバゾール
- 英語名
- Climbazole
- 分子式
- C15H17ClN2O2
- 分子量
- 292.76
名称と別名
Climbazole38083-17-9ClimbazolBaypivalCrinipan ADBaysanBAY-E 6975ClimbazolumDTXSID60465552-Butanone, 1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethyl-NSC-7598081-(p-Chlorophenoxy)-1-imidazol-1-yl-3,3-dimethyl-2-butanone
名称をさらに表示
クリンバゾールバイサンベイサン1-(4-クロロフェノキシ)-1-(1H-イミダゾール-1-イル)-3,3-ジメチル-2-ブタノンジアジメホン1-(4-クロロフェノキシ)-1-(イミダゾール-1-イル)-3,3-ジメチル-2-ブタノンクリムバゾール標準品クリムバゾール1-(4-クロロフェノキシ)-1-(1H-イミダゾール-1-イル)-3,3-ジメチルブタン-2-オン1-[(4-Chlorophenoxy)(tert-butylcarbonyl)Methyl]iMidazoleMEB-6401climbazobay-e6975Diadimefon
9N42CW7I54DTXCID4026555(RS)-1-(4-CHLOROPHENOXY)-1-IMIDAZOL-1-YL-3,3-DIMETHYLBUTAN-2-ONERefChem:577718CHEBI:83499253-775-41-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one
データベース識別子
- CAS
38083-17-9- PubChem CID
- 37907
- DTXSID
DTXSID6046555- ChEMBL
CHEMBL1437764- ChEBI
CHEBI:83719- UNII
- 9N42CW7I54
- EC Number
- 253-775-4
- Nikkaji
- J19.421B
物性
構造計算による物性
- XLogP
- 3.7
- 極性表面積
- 44.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 5
- 重原子数
- 20
- 形式電荷
- 0
- 複雑度
- 335
実験および物理化学的性質
CosmeticsPreservative
Human DrugsPharmaceuticals
Endocrine DisruptorsPotential endocrine disrupting compound
物理化学的性質
- 融点
- 96 · 96-100°C
- 沸点
- 447.5 · 447.5±40.0 °C(Predicted)
- 比重(密度)
- 1.17 · 1.17±0.1 g/cm3(Predicted)
- 蒸気圧
- 0.001 Pa · 0.001Pa at 25℃
- 屈折率
- 1.54 · 1.54
- 貯蔵温度
- Inert atmosphere,Room Temperature
- 溶解性
- Insoluble in water
- 外見
- Solid
- 酸解離定数(Pka)
- 5.66 · 5.66±0.22(Predicted)
- 色
- White to Almost white
- 水溶解度
- 58 mg/L · 58mg/L at 25℃
- BRN
- 618020 · 618020
- 主な用途
- 農業環境
- 化粧品成分の機能
- 抗菌剤防腐剤抗脂漏性
- InChI
- 1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3
- InChIKey
- OWEGWHBOCFMBLP-UHFFFAOYSA-N
- SMILES
- CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2ccnc2
- LogP
- 3.83 at · 3.83 at 25℃
- CAS データベース
- 38083 · 38083-17-9(CAS DataBase Reference)
化学的性質
化学的特性White Solid
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 0.5% (1 of 200) of reports.
Warning
H302 (99.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 200 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
危険有害性情報
Regulatory Information
Chemical: 2-Butanone, 1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethyl-
REACH registered substance: Climbazole (EC: 253-775-4)
2-Butanone, 1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 2-Butanone, 1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethyl-: Human health tier II assessment
Hazard Classes and Categories
Acute Tox. 4 (99.5%)
Acute toxicity - category 4
安全データ
- wgk
- 3
- rtecs
- EL7085000
- ridadr
- UN 3077
- hs_code
- 29332900
- risk_code
- 22-50/53
- hazard_code
- Xn,N
- safety_code
- 60-61
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1
- ストレージクラス
- 13 - Non Combustible Solids
化学と産業
用途と製造
Use Classification
Pharmaceuticals -> Personal Care Products -> Antimycotics
Pharmaceuticals
Cosmetics -> Preservative
応用分野
説明(±)-Climbazole is an imidazole antifungal agent. It inhibits the growth of C. albicans (MIC = 0.29 μg/ml), as well as clinical isolates of M. pachydermatis (MICs = M. furfur (MICs = in vitro. It also reduces the size of Malassezia populations on the skin of naturally infected dogs when used at a dose of 2% in shampoo. (±)-Climbazole (80 mg/kg) increases the levels of cytochrome P450 in rat liver. Formulations containing climbazole have been used in the treatment of dandruff.
使用Climbazole is an imidazole antifungal agent that can provide anti-dandruff benefits when incorporated into a shampoo matrix. s assay and did not induce micronuclei in human lymphocytes.
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補足説明
定義本品は、次の化学式で表される複素環式化合物である。
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