イプコナゾール
Ipconazole
基本情報
- CAS
125225-28-7- 標準SMILES
CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1- InChIKey
QTYCMDBMOLSEAM-UHFFFAOYSA-N- 分子式
- C18H24ClN3O
- 平均分子量
- 333.9 g/mol
- 単同位体質量
- 333.1607901
概要
Ipconazole is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl, 4-chlorobenzyl and isopropyl substituents at positions 1, 2 and 5 respectively. Used to control a range of seed diseases in rice, vegetables and other, mainly non-food, crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of cyclopentanols, a tertiary alcohol, a member of triazoles, a member of monochlorobenzenes, a conazole fungicide and a triazole fungicide.
名称と識別子
- 優先名称
- Ipconazole
- IUPAC
- 2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
- 現地名
- イプコナゾール
- 英語名
- IPCONAZOLE
- 分子式
- C18H24ClN3O
- 分子量
- 333.86
名称と別名
Ipconazole125225-28-7DTXSID7034674DTXCID5014674CHEBI:81770FC61260G4Q2-((4-chlorophenyl)methyl)-5-(1-methylethyl)-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol2-[(4-chlorophenyl)methyl]-5-(1-methylethyl)-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanolCyclopentanol, 2-((4-chlorophenyl)methyl)-5-(1-methylethyl)-1-(1H-1,2,4-triazol-1-ylmethyl)-RefChem:1087420603-038-1ipconazole (ISO); (1RS,2SR,5RS;1RS,2SR,5SR)-2-(4-chlorobenzyl)-5-isopropyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol
名称をさらに表示
イプコナゾールイプコナゾルイプコナゾール標準品2-[(4-クロロフェニル)メチル]-5-(プロパン-2-イル)-1-[(1H-1,2,4-トリアゾール-1-イル)メチル]シクロペンタン-1-オール2-[(4-クロロフェニル)メチル]-5-(1-メチルエチル)-1-(1H-1,2,4-トリアゾール-1-イルメチル)シクロペンタノール2-(4-クロロベンジル)-5-イソプロピル-1-(1H-1,2,4-トリアゾール-1-イルメチル)-1-シクロペンタノールテクリードknf-317IpcozoleIpconazole SolutionIPCONAZOLE STANDARDC14365000 Ipconazoleipconazole (bsi, pa e-iso)Ipconazole in AcetonitrileIpconazole 100 μg/ml Acetonitrile
2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-olIpconazole [ISO]RanconaUNII-FC61260G4QZr(HMDS)2Cl2Zr[N(SiMe3)2]2Cl2SCHEMBL21696orb1738353
データベース識別子
- CAS
125225-28-7- PubChem CID
- 86211
- DTXSID
DTXSID7034674- ChEMBL
CHEMBL3185422- ChEBI
CHEBI:81770- EC Number
- 603-038-1
- Nikkaji
- J576.490D
物性
構造計算による物性
- XLogP
- 4.1
- 極性表面積
- 50.9 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 3
- 回転可能結合数
- 5
- 重原子数
- 23
- 形式電荷
- 0
- 複雑度
- 386
実験および物理化学的性質
Pesticides
Fungicides
Active substance -> EU Pesticides database: Not approved
Pesticide (Ipconazole) -> USDA PDB
LogP4.21
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section173.8 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID7034674]
物理化学的性質
- 融点
- 86 · 86~92℃
- 沸点
- 486 · 486.0±41.0 °C(Predicted)
- 比重(密度)
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- 蒸気圧
- 3.58 x · 3.58 x l0-6 Pa (isomer pair I); 6.99 x l0-6Pa (isomer pair 11) (25 °C)
- 水溶解度
- 6.93 mg · 6.93 mg l-1 (20 °C)
- 酸解離定数(Pka)
- 13.76 · 13.76±0.60(Predicted)
- 外見
- powder
- 色
- white to off-white
- Henry's Law Constant
- 3.9 · 3.9×103 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- InChI
- InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3
- InChIKey
- QTYCMDBMOLSEAM-UHFFFAOYSA-N
- SMILES
- CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl
- EPAの化学物質情報
- Ipconazole (125225-28-7)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H302: Harmful if swallowed [Warning Acute toxicity, oral]
P203, P260, P264, P270, P273, P280, P301+P317, P318, P319, P330, P391, P405, and P501 (click each P-code to see the statement)
Danger
H302 (84.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P260, P261, P264, P270, P271, P273, P280, P301+P317, P304+P340, P317, P318, P319, P330, P391, P405, and P501 (click each P-code to see the statement)
危険有害性情報
Regulatory Information
Hazard Traits - Reproductive Toxicity
Regulation (EC) No 1107/2009 (amended)
Ipoconazole is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)
Commission Regulation (EU) 2021/618, Dir 08/20/EC, Reg (EU) 2023/939, Reg. (EU) 2018/155, Reg. (EU) 2020/1295, Reg. (EU) 2020/2007, Reg. (EU) No 571/2014
Hazard Classes and Categories
Acute Tox. 4 (84.7%)
Acute toxicity (Oral) - Category 4
Repr. 1B
毒性情報
RAIS Toxicity Values
0.1
OPP
0.015
OPP
EPA Human Health Benchmarks for Pesticides
Ipoconazole
0.1
3000
Females 13-49 yrs
0.015
89
安全データ
- wgk
- WGK 3
- hs_code
- 29339900
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Repr. 1BSTOT RE 2
- ストレージクラス
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
化学と産業
応用分野
用途イプコナゾール試験用標準品。
使用Ipconazole controls a wide range of seed diseases in rice and other crops and is particularly effective against 'Bakanae disease', Helminthosporum leaf spot and blast on rice.
補足説明
定義ChEBI: A member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl, 4-chlorobenzyl and isopropyl substituents at positions 1, 2 and 5 respectively. Used to control a range of seed diseases in rice, vegetables and other, mainly non-food, crops.
関連反応
2 件
化合物ノート
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