Mepanipyrim (HCID 86296)

概要

Mepanipyrim can cause cancer according to The Environmental Protection Agency (EPA).

名称と識別子

優先名称: Mepanipyrim
IUPAC: 4-methyl-N-phenyl-6-prop-1-ynylpyrimidin-2-amine
現地名: メパニピルム
英語名: MEPANIPYRIM
分子式: C14H13N3
分子量: 223.27

名称と別名

Mepanipyrim110235-47-74-Methyl-N-phenyl-6-(1-propynyl)-2-pyrimidinamineDTXSID4042121B150X76OJYN-(4-methyl-6-prop-1-ynylpyrimidin-2-yl)aniline4-methyl-N-phenyl-6-prop-1-ynyl-pyrimidin-2-amineCHEBI:6751DTXCID2022121KIF-3535KUF-6201RefChem:156502

名称をさらに表示

メパニピリムメパニピリム標準品メパニピリム標準液メパニピルムメパニピリム, 100 µg/mL in AcCNフルピカN-[4-メチル-6-(1-プロピニル)-2-ピリミジニル]アニリンN-フェニル-4-(1-プロピニル)-6-メチルピリミジン-2-アミン4-メチル-N-フェニル-6-(1-プロピニル)-2-ピリミジンアミン4-メチル-N-フェニル-6-(プロパ-1-イン-1-イル)ピリミジン-2-アミンN-[4-(1-プロピニル)-6-メチル-2-ピリミジニル]アニリンMepanioyrimmepanipyrinMepanipyrim 50Mepanipyrim-D5MEPANIPYRIM STANDARDMepanipyrim in AcetonitrileMepanipyrim@100 μg/mL in AcCN

600-951-7Mepanipyrim [ISO]4-methyl-N-phenyl-6-prop-1-ynylpyrimidin-2-amine4-methyl-N-phenyl-6-(prop-1-yn-1-yl)pyrimidin-2-amine2-Pyrimidinamine, 4-methyl-N-phenyl-6-(1-propynyl)-2-Anilino-4-methyl-6-(1-propynyl)pyrimidineFRUPICA4-methyl-N-phenyl-6-(prop-1-ynyl)pyrimidin-2-amine

データベース識別子

CAS: 110235-47-7
PubChem CID: 86296
DTXSID: DTXSID4042121
ChEMBL: CHEMBL2269513
ChEBI: CHEBI:6751
UNII: B150X76OJY
EC Number: 432-140-7、600-951-7
Nikkaji: J583.868A

物性

構造計算による物性

XLogP: 3.3
極性表面積: 37.8 Å²
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: 3
重原子数: 17
形式電荷: 0
複雑度: 295

実験および物理化学的性質

Pesticides · 4 件

Agrochemicals -> Pesticide active substances

Active substance -> EU Pesticides database: Not approved

Fungicides

Pesticide (Mepanipyrim) -> USDA PDB

LogP3.42

Ionization Efficiency · 6 件

Positive

3.87

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

Collision Cross Section · 4 件

147.3 Å² [M]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID4042121]

152.07 Å² [M+H]+ [CCS Type: TW]

153.05 Å² [M+H]+ [CCS Type: TW; Buffer gas: N2; Ionization: GC-APCI+]

152.76 Å² [M+H]+

物理化学的性質

融点: 125 · 125-126° (Maeno); also reported as 132.8° (Hayashi)
沸点: 418.2 · 418.2±47.0 °C(Predicted)
比重(密度): 1.16 · 1.16±0.1 g/cm3(Predicted)
蒸気圧: 2.32 x · 2.32 x l0-5 Pa (20 °C)
闪点: 131 °C · 131 °C
貯蔵温度: 0 · 0-6°C
溶解性: クロロホルム（微量）、メタノール（微量）
酸解離定数(Pka): 4.5 · 4.5 (est. base)
水溶解度: 3.1 mg · 3.1 mg l-1 (20 °C)
色: ホワイトからオフホワイト
Henry's Law Constant: 6 · 6.0×102 mol/(m3Pa) at 25℃, Maniere et al. (2011)
主な用途: 農業環境
InChI: 1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17)
InChIKey: CIFWZNRJIBNXRE-UHFFFAOYSA-N
SMILES: CC#Cc1cc(C)nc(Nc2ccccc2)n1
LogP: 3.28 · 3.280
EPAの化学物質情報: Mepanipyrim (110235-47-7)

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H351: Suspected of causing cancer [Warning Carcinogenicity]

P203, P273, P280, P318, P391, P405, and P501 (click each P-code to see the statement)

Warning

H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]

P203, P273, P280, P318, P391, P405, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory Information · 4 件

Hazard Traits - Carcinogenicity

Commission Regulation No 844/2012

2004/62/EC, Reg. (EU) 2016/2016, Reg. (EU) 2018/524, Reg. (EU) 2019/168, Reg. (EU) 2020/421, Reg. (EU) 2021/566, Reg. (EU) 2022/378, Reg. (EU) 2023/689, Reg. (EU) 2024/1217, Reg. (EU) No 540/2011

REACH registered substance: Mepanipyrim (EC: 432-140-7)

Hazard Classes and Categories · 4 件

Carc. 2 (100%)

Carcinogenicity - category 2

Carc. 2

安全データ

wgk: 2
rtecs: UV6261540
ridadr: UN3077 9/PG 3
毒性: LD50 in mice, rats, bobwhite, mallard (mg/kg): >5000, >5000, >2250, >2250 orally; in rats (mg/kg): >2000 dermally; LC50 in bluegill, rainbow trout (mg/l): 3.8, 3.1 (Maeno)
risk_code: 51/53-50/53-40
安衛法: 57,57-2
消防法: 危-4-1-II
hazard_code: N,Xn
safety_code: 60-61-46-36/37
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 1Carc. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

Use ClassificationFungicides

応用分野

用途メパニピルム試験用標準品。

使用Mepanipyrim is an anilinopyrimidine fungicide which have been used in the management of fungal diseases in strawberries.

サプライヤー42 社

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補足説明 · 1 件

定義ChEBI: A member of the class of aminopyrimidines that is N-phenylpyrimidin-2-amine carrying additional methyl and 1-propynyl substituents at positions 4 and 6 respectively. A fungicide used to control a wide range of diseases including grey mou d on strawberries, tomatoes and cucumabers, and scab on apples and pears.