2-[(2-フラニルメチル)[(1H-イミダゾール-1-イル)カルボニル]アミノ]ブタン酸4-ペンテニル

Pefurazoate

HCID 93532CAS 101903-30-4

基本情報

標準SMILES: C=CCCCOC(=O)C(CC)N(Cc1ccco1)C(=O)n1ccnc1
InChIKey: WBTYBAGIHOISOQ-UHFFFAOYSA-N
分子式: C18H23N3O4
平均分子量: 345.4 g/mol
単同位体質量: 345.16885622

概要

Pent-4-en-1-yl 2-[(2-furylmethyl)(imidazol-1-ylcarbonyl)amino]butanoate is a carboxylic ester obtained by formal condensation of the carboxy group of 2-[(2-furylmethyl)(imidazol-1-ylcarbonyl)amino]butanoic acid with the hydroxy group of pent-4-en-1-ol. It is a member of furans, a carboxylic ester, a N-acylimidazole and an olefinic compound.

名称と識別子

優先名称: Pefurazoate
IUPAC: pent-4-enyl 2-[furan-2-ylmethyl(imidazole-1-carbonyl)amino]butanoate
現地名: 2-[(2-フラニルメチル)[(1H-イミダゾール-1-イル)カルボニル]アミノ]ブタン酸4-ペンテニル
英語名: Pefurazoate
分子式: C18H23N3O4
分子量: 345.39

名称と別名

Pefurazoate101903-30-4HealthiedUHF-8615Pefurazoate [ISO:BSI]UR 003VX45582AWMPEFURAZOATE [MI]PEFURAZOATE [ISO]UR-00034-Pentenyl 2-((2-furanylmethyl)(1H-imidazol-1-ylcarbonyl)amino)butanoateDTXSID4057920

名称をさらに表示

ヘルシード2-[フルフリル(1H-イミダゾール-1-イルカルボニル)アミノ]ブタン酸4-ペンテニル2-[N-フルフリル(イミダゾール-1-イルカルボニル)アミノ]ブタン酸=ペンタ-4-エン-1-イルペフラゾアート2-[(2-フラニルメチル)[(1H-イミダゾール-1-イル)カルボニル]アミノ]ブタン酸4-ペンテニルペフラゾエートペフラゾエトペフラゾエート標準品UR 0003UHF 8615Pefurazoate Standard4-pentenyl-N-furfuryl-N-imidazol-1-ylcarbonyl-DL-homoalaninatepent-4-enyl 2-(2-furylmethyl-(imidazole-1-carbonyl)amino)butanoate2-[Furfuryl(1H-imidazole-1-ylcarbonyl)amino]butanoic acid 4-pentenyl esterpent-4-en-1-yl 2-{[(furan-2-yl)methyl](1H-imidazole-1-carbonyl)a mino}butanoate2-[(2-Furanylmethyl)[(1H-imidazol-1-yl)carbonyl]amino]butanoic acid 4-pentenyl esterButanoic acid, 2-[(2-furanylmethyl)(1H-imidazol-1-ylcarbonyl)amino]-, 4-penten-1-yl ester

Pent-4-enyl N-furfuryl-N-imidazol-1-ylcarbonyl-DL-homoalaninate (IUPAC)Butanoic acid, 2-((2-furanylmethyl)(1H-imidazol-1-ylcarbonyl)amino)-, 4-pentenyl esterBUTANOIC ACID, 2-((2-FURANYLMETHYL)(1H-IMIDAZOL-1-YLCARBONYL)AMINO)-, 4-PENTEN-1-YL ESTERrac-pefurazoaterac-pent-4-en-1-yl 2-((2-furylmethyl)(1H-imidazol-1-ylcarbonyl)amino)butanoaterac-pent-4-en-1-yl 2-[(2-furylmethyl)(1H-imidazol-1-ylcarbonyl)amino]butanoateracemic pefurazoate(RS)-pefurazoate

データベース識別子

CAS: 101903-30-4
PubChem CID: 93532
DTXSID: DTXSID4057920
ChEMBL: CHEMBL2286350
ChEBI: CHEBI:83845
UNII: VX45582AWM
EC Number: 600-245-9
Nikkaji: J327.335K

物性

構造計算による物性

XLogP: 2.8
極性表面積: 77.6 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 10
重原子数: 25
形式電荷: 0
複雑度: 458

実験および物理化学的性質

Pesticides · 2 件

Fungicides

Active substance -> EU Pesticides database: Not approved

LogP3.0

物理化学的性質

融点: 25 °C · 25°C
沸点: 480.31 °C · 480.31°C (rough estimate)
比重(密度): 420 · d420 1.152
蒸気圧: 0.648 x · 0.648 x l0-4 Pa (23 °C)
屈折率: 24.4 · nD24.4 1.5140
酸解離定数(Pka): 3.8 · 3.8 (base)
水溶解度: 443 mg · 443 mg l-1 (25 °C)
Henry's Law Constant: 1.8 · 1.8×103 mol/(m3Pa) at 25℃, Ebert et al. (2023)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P260, P264, P270, P280, P301+P317, P308+P316, P318, P319, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 31 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

毒性: LD50 in male, female rats, male, female mice (mg/kg): 981, 1051, 1299, 946 orally; in rats (mg/kg): >2000 dermally; LC50 in rats (mg/m3): >3450 by inhalation; LC50 (48 hr) in carp, rainbow trout, bluegill sunfish (ppm): 16.9, 4.0, 12.0 (Takenaka, 1990)

化学と産業

応用分野 · 1 件

使用Pefurazoate is used to control seed-borne fungal diseases, particularly Fusuriurn monuliniforme (Bakanae disease), Pyriculuriu ovyzae (rice blast) and Cuchliobolus rniyubeunus (brown spot) on rice plants. It also controls rice seedling blight caused by soil-borne pathogens (Trichoderme viride and Fusurium spp.) in nursery box cultivation, and other fungal pathogens on seeds of wheat, barley and flower bulbs.

上流・下流製品情報

上流原料

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