基本情報
- CAS
41483-43-6- 標準SMILES
CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C- InChIKey
DSKJPMWIHSOYEA-UHFFFAOYSA-N- 分子式
- C13H24N4O3S
- 平均分子量
- 316.42 g/mol
- 単同位体質量
- 316.15691181
概要
Bupirimate is a member of the class of aminopyrimidines that is 2-ethylaminopyrimidine carrying methyl, butyl and dimethylaminosulfooxy substituents at posiitons 4, 5 and 6 respectively. It has a role as an androgen antagonist and an antifungal agrochemical. It is an aminopyrimidine, a sulfamate ester, a secondary amino compound and a pyrimidine fungicide.
名称と識別子
- 優先名称
- Bupirimate
- IUPAC
- [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate
- 現地名
- ジメチルスルファミン酸5-ブチル-2-エチルアミノ-6-メチルピリミジン-4-イル
- 英語名
- BUPIRIMATE
- 分子式
- C13H24N4O3S
- 分子量
- 316.42
名称と別名
Bupirimate41483-43-6NimrodDTXSID6041688PP588MCJ121RIOI5-Butyl-2-(ethylamino)-6-methyl-4-pyrimidinyl dimethylsulfamate2-Aethylamino-5-butyl-4-yl-dimethylsulfamatSulfamic acid, dimethyl-, 5-butyl-2-(ethylamino)-6-methyl-4-pyrimidinyl ester5-Butyl-2-ethylamino-6-methylpyrimidin-4-yl dimethylsulphamateDimethylsulfamic acid 5-butyl-2-(ethylamino)-6-methyl-4-pyrimidinyl esterDTXCID4021688
名称をさらに表示
ジメチルスルファミン酸5-ブチル-2-エチルアミノ-6-メチルピリミジン-4-イルブピリマートN,N-ジメチルスルファミン酸5-ブチル-2-(エチルアミノ)-6-メチルピリミジン-4-イルニムロドN,N-ジメチルアミド硫酸5-ブチル-2-(エチルアミノ)-6-メチル-4-ピリミジニルニムロッドブピリメート標準品ブピリメトブピリメートCS_N-11349-100MG_ブピリメートブピリメート STANDARDブピリメート Standard, 100 µg/mL in Methanolブピリメート, 90%5-ブチル-2-(エチルアミノ)-6-メチルピリミジン-4-イル N,N-ジメチルスルファマートdimethyl-sulfamicaci5-butyl-2-(ethylamino)-6-methyl-4-pyrimidinylester-4-olnimrodtBUPIRAMATEBupirimate 25%Bupirimate StandardNimrod (Bupirimate)
CHEBI:81952Sulfamic acid, N,N-dimethyl-, ester with 5-butyl-2-ethylamino-6-methylpyrimidin-4-ol2-aminoethyl-5-butyl-4(N)-methylsulfonate-6-methylpyrimidineRefChem:121922Bupirimate, 90%5-Butyl-2-ethylamino-6-methylpyrimidin-4-yl dimethylsulfamate5-Butyl-2-ethylamino-6-methylpyrimidin-4-yldimethylsulphamateBupirimate [ANSI:BSI:ISO]
データベース識別子
- CAS
41483-43-6- PubChem CID
- 38884
- DTXSID
DTXSID6041688- ChEMBL
CHEMBL3183902- ChEBI
CHEBI:81952- UNII
- MCJ121RIOI
- EC Number
- 255-391-2
- Nikkaji
- J15.826G
物性
構造計算による物性
- XLogP
- 2.7
- 極性表面積
- 92.8 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 7
- 回転可能結合数
- 8
- 重原子数
- 21
- 形式電荷
- 0
- 複雑度
- 397
実験および物理化学的性質
Pesticides
Agrochemicals -> Pesticide active substances
Active substance -> EU Pesticides database: Approved
Pesticides -> Fungicides
Fungicides
Environmental transformation -> Pesticides (parent, predecessor)
Pesticide (Bupirimate) -> USDA PDB
LogP2.7
Endocrine DisruptorsPotential endocrine disrupting compound
Vapor Pressure0.00000075 [mmHg]
Physical DescriptionPale tan solid; [Merck Index]
Ionization Efficiency
Positive
4.76
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Collision Cross Section175.8 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID6041688]
物理化学的性質
- 融点
- 50 · 50-51°
- 沸点
- 463.2 · 463.2±55.0 °C(Predicted)
- 比重(密度)
- 1.212 · 1.2120 (rough estimate)
- 蒸気圧
- 1 x · 1.0 x 10-4 Pa at 25 °C
- 屈折率
- 1.62 · 1.6200 (estimate)
- 闪点
- 100 °C · 100 °C
- 貯蔵温度
- 0 · 0-6°C
- 溶解性
- クロロホルム（微量）、DMSO（微量）、酢酸エチル（微量）
- 外見
- Solid
- 酸解離定数(Pka)
- 5 · 5
- 水溶解度
- 22 mg・l-1 · 22mg・l-1 (pH5.2)、18mg・l-1(pH7.3)、17mg・l-1 (pH 9.3) at 25°C
- 色
- ホワイト～ペールベージュ ベタベタ
- Merck
- 13 · 13,1482
- BRN
- 758056 · 758056
- Henry's Law Constant
- 6.9 · 6.9×102 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- 主な用途
- 農業環境
- InChI
- 1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16)
- InChIKey
- DSKJPMWIHSOYEA-UHFFFAOYSA-N
- SMILES
- CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C
- LogP
- 2.7 · 2.700
- EPAの化学物質情報
- Bupirimate (41483-43-6)
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
Warning
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
P203, P261, P272, P273, P280, P302+P352, P318, P321, P333+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)
This chemical does not meet GHS hazard criteria for 1.4% (3 of 210) of reports.
Danger
H311 (67.6%): Toxic in contact with skin [Danger Acute toxicity, dermal]
危険有害性情報
Regulatory Information
Commission Regulation (EC) No 33/2008
2011/25/EU, Commission Regulation (EU) 2020/1566 , Reg. (EU) 2018/155, Reg. (EU) 2020/2007, Reg. (EU) 2024/1206, Reg. (EU) No 2018/1266, Reg. (EU) No 540/2011
Bupirimate: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Other Safety InformationIMAP assessments - Sulfamic acid, dimethyl-, 5-butyl-2-(ethylamino)-6-methyl-4-pyrimidinyl ester: Environment tier I assessment
Hazards SummaryAllergic contact dermatitis reported in a worker using this fungicide; [Kanerva, 1st ed., p. 794]
Hazard Classes and Categories
Acute Tox. 3 (67.6%)
Carcinogenicity - category 2
Carc. 2
毒性情報
Adverse EffectsSkin Sensitizer - An agent that can induce an allergic reaction in the skin.
安全データ
- wgk
- 2
- rtecs
- WO5970000
- 毒性
- LD50 orally in rats: 4000 mg/kg (Finney)
- risk_code
- 21
- hazard_code
- Xn
- safety_code
- 36/37
- Hazard Classifications
- Acute Tox. 4 DermalAquatic Chronic 1Carc. 2Skin Sens. 1B
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
Uses
Used as a fungicide to kill powdery mildew; [Kanerva, 1st ed., p. 794] No active product registrations in the US; [NPIRS]
Farming (Pesticides) [Category: Industry]
Use Classification
Fungicides
Environmental transformation -> Pesticides (parent, predecessor)
応用分野
用途アデノシンデアミナーゼ阻害剤各種作物のうどんこ病に有効
使用Bupirimate is a pyrimidine based fungicide with protective and curative activity for the control of fungal diseases by interfearing with nucleic acid synthesis.
上流・下流製品情報
上流原料
サプライヤー88 社
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補足説明
定義ChEBI: A member of the class of aminopyrimidines that is 2-ethylaminopyrimidine carrying methyl, butyl and dimethylaminosulfooxy substituents at posiitons 4, 5 and 6 respectively.
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