4-Methylpyrimidine (HCID 18922)

名称と識別子

優先名称: 4-Methylpyrimidine
IUPAC: 4-methylpyrimidine
現地名: 4-メチルピリミジン
英語名: 4-Methylpyrimidine
分子式: C5H6N2
分子量: 94.11

名称と別名

4-METHYLPYRIMIDINE3438-46-8Pyrimidine, 4-methyl-4-methyl-pyrimidineMFCD000061153D1R4OMX4NEINECS 222-344-24-Methylpyrimidine, 97%UNII-3D1R4OMX4NSCHEMBL12441SCHEMBL127453SCHEMBL205815

名称をさらに表示

4-メチルピリミジン4メチルピリミジン4-MP4-Methlpyrimidine6-METHYLPYRIMIDINE4-methyl-pyrimidin4-Methyl-1,3-diazinePyrimidine,4-methyl-4-Methylpyrimidine>4-Methylpyrimidine,98%4-METHYLPYRIMIDINE 97+%

SCHEMBL352893SCHEMBL413067orb3023390SCHEMBL2906033SCHEMBL9903148DTXSID5063027SCHEMBL11016162SCHEMBL29597429

データベース識別子

CAS: 3438-46-8
PubChem CID: 18922
DTXSID: DTXSID5063027
UNII: 3D1R4OMX4N
EC Number: 222-344-2
Nikkaji: J102.050A

物性

構造計算による物性

XLogP: 0.2
極性表面積: 25.8 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 7
形式電荷: 0
複雑度: 54

実験および物理化学的性質

Vapor Pressure4.63 [mmHg]

Physical DescriptionColorless liquid with an amine-like odor; [Evonik MSDS]

Kovats Retention Index · 3 件

819；827；827

853

1328

物理化学的性質

融点: 32 °C · 32°C
沸点: 141 · 141-142 °C (lit.)
比重(密度): 1.031 g/mL · 1.031 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.496(lit.)
闪点: 105 °F · 105 °F
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: soluble in Chloroform, Methanol
酸解離定数(Pka): 2.02 · 2.02±0.10(Predicted)
外見: 液体
色: 無色透明～微黄色透明
水溶解度: 混和性
BRN: 105781 · 105781
InChI: 1S/C5H6N2/c1-5-2-3-6-4-7-5/h2-4H,1H3
InChIKey: LVILGAOSPDLNRM-UHFFFAOYSA-N
SMILES: Cc1ccncn1
CAS データベース: 3438 · 3438-46-8(CAS DataBase Reference)
NISTの化学物質情報: 4 · Pyrimidine, 4-methyl-(3438-46-8)
EPAの化学物質情報: 4 · Pyrimidine, 4-methyl- (3438-46-8)

化学的性質

化学的特性Light Yellow Oil

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory.；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 Information4-Methylpyrimidine: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummarySee Pyrimidine.

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

法規制情報

Regulatory Information4-Methylpyrimidine: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 1993 3/PG 3
hs_code: 29335995
risk_code: 10-61
消防法: 危-4-2-III
hazard_code: T,F,Xi
safety_code: 16-53-45
hazard_class: 3
packing_group: III
Hazard Classifications: Flam. Liq. 3
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

UsesUsed as an intermediate for organic syntheses; [Evonik MSDS]

General Manufacturing InformationPyrimidine, 4-methyl-: INACTIVE

応用分野 · 2 件

使用4-Methylpyrimidine was used in the synthesis of crystalline trans-[RuCl(3)(NO)L(2)] complexes. 4-Methylpyrimidine was also used to bridge dinuclear oxovanadium(IV) complexes.

一般的な説明4-Methylpyrimidine is a fundamental nitrogen-containing aromatic heterocyclic scaffold unit, with only one methyl group (-CH₃) in its molecular structure. It can be used as a pharmaceutical intermediate in the preparation of potentially active anti-infective or anti-tumour compounds. Furthermore, it can also be utilised in the preparation of various heterocyclic compounds, such as pesticides and OLED materials.