4,6-ジメチル-2-ヒドロキシピリミジン
4,6-Dimethylpyrimidin-2-ol
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基本情報
- CAS
108-79-2- 標準SMILES
Cc1cc(C)[nH]c(=O)n1- InChIKey
WHEQVHAIRSPYDK-UHFFFAOYSA-N- 分子式
- C6H8N2O
- 平均分子量
- 124.143 g/mol
- 単同位体質量
- 124.06366288
名称と識別子
- 優先名称
- 4,6-Dimethylpyrimidin-2-ol
- IUPAC
- 4,6-Dimethylpyrimidin-2(1H)-one
- 現地名
- 4,6-ジメチル-2-ヒドロキシピリミジン
- 英語名
- 4,6-Dimethyl-2-hydroxypyrimidine
- 分子式
- C6H8N2O
- 分子量
- 124.14
名称と別名
4,6-ジメチル-2-ヒドロキシピリミジン4,6-ジメチル-2(1H)-ピリミジノン4,6-ジメチルピリミジン-2(1H)-オン2-ヒドロキシ-4,6-ジメチルピリミジン4,6-ジメチル-2(1H)-ピリミドン4,6-ジメチル-2-ピリミジノール4,6-ジメチルピリミジン-2-オール4,6-DIMETHYLPYRIMIDIN-2-OL2-HYDROXY-4,6-DIMETHYLPYRIMIDINE4,6-Dimethyl-2-pyrimidone4,6-dimethyl-1,2-dihydro-2-pyrimidoneTIMTEC-BB SBB004271
名称をさらに表示
4,6-Dimethyl-2-pyrimidol4,6-DIMETHYL-2-PYRIMIDINOL4,6-Dimethyl-2-pyrimidinone4,6-Dimethyl-2(1H)-pyrimidone4,6-dimethyl-2(1h)-pyrimidinon
データベース識別子
- CAS
108-79-2- PubChem CID
- 9508
- DTXSID
DTXSID5043762- ChEMBL
CHEMBL3706457- UNII
- HG0CBN4V9F
- EC Number
- 203-617-5
- Nikkaji
- J27.912I
物性
構造計算による物性補完中
- XLogP
- 0
- 極性表面積
- 41.5 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 0
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 203
物理化学的性質
- 融点
- 201 · 201-205 °C
- 沸点
- 230.92 °C · 230.92°C (rough estimate)
- 比重(密度)
- 1.1683 · 1.1683 (rough estimate)
- 屈折率
- 1.5378 · 1.5378 (estimate)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- DMSO（微量）、メタノール（微量）
- 酸解離定数(Pka)
- 10.34 · 10.34±0.10(Predicted)
- 外見
- 個体
- 色
- オフホワイトからペールイエロー
- CAS データベース
- 108 · 108-79-2(CAS DataBase Reference)
- NISTの化学物質情報
- 4 · 4,6-Dimethyl-2-pyrimidinol(108-79-2)
- EPAの化学物質情報
- 2 · 2(1H)-Pyrimidinone, 4,6-dimethyl- (108-79-2)
化学的性質
化学的特性Off-white, light yellow to pink crystalline powder
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
This chemical does not meet GHS hazard criteria for 16.7% (1 of 6) of reports.
Warning
H315 (83.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (83.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 6 reports by companies.；There are 2 notifications provided by 5 of 6 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
Regulatory Information
Chemical: 2(1H)-Pyrimidinone, 4,6-dimethyl-
Regulation (EC) No 1831/2003 (amended)
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesSkin Irrit. 2 (83.3%)；Eye Irrit. 2 (83.3%)
法規制情報
Regulatory Information
化学と産業
用途と製造
Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
General Manufacturing Information2(1H)-Pyrimidinone, 4,6-dimethyl-: INACTIVE
応用分野
説明4,6-Dimethyl-2-hydroxypyrimidine (4,6-DHP) is a synthetic pyrimidine analogue classified as a functional nutritional compound[6]. The hydrochloride salt serves as a precursor for synthesizing 4,6-dimethyl-2-chloropyrimidine via reaction with phosphorus oxychloride[4]. It acts as a ligand in coordination chemistry, reacting with copper(II) perchlorate in aqueous ammonia to form [(NH3)2Cu(dmpymo)](ClO4)·2H2O, and with palladium complexes to yield [(dach)Pd(2-dmpymo)]4(NO3)4[5][7].
使用4,6-Dimethyl-2-hydroxypyrimidine is a component of Nicarbazine (N394530), a coccidiostat, which is an antiprotozoal agent that acts upon Coccidia parasites.
調製方法
純化方法Crystallise the pyrimidine from absolute EtOH (charcoal). [Beilstein 24/2 V 138.]
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