1,3-ジメチル-3,4,5,6-テトラヒドロ-2(1H)-ピリミジノン

2(1H)-Pyrimidinone, tetrahydro-1,3-dimethyl-

HCID 81646CAS 7226-23-5

部分構造検索類似構造を探す

基本情報

標準SMILES: CN1CCCN(C)C1=O
InChIKey: GUVUOGQBMYCBQP-UHFFFAOYSA-N
分子式: C6H12N2O
平均分子量: 128.17 g/mol
単同位体質量: 128.094963

名称と識別子

優先名称: 2(1H)-Pyrimidinone, tetrahydro-1,3-dimethyl-
IUPAC: 1,3-dimethyl-1,3-diazinan-2-one
現地名: 1,3-ジメチル-3,4,5,6-テトラヒドロ-2(1H)-ピリミジノン
英語名: 1,3-Dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone
分子式: C6H12N2O
分子量: 128.17

名称と別名

1,3-Dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinoneN,N'-Dimethyltrimethyleneurea2(1H)-Pyrimidinone, tetrahydro-1,3-dimethyl-CCRIS 4322EINECS 230-625-6Tetrahydro-1,3-dimethyl-1H-pyrimidin-2-oneBRN 0110562DTXSID3074575Tetrahydro-1,3-dimethyl-2(1H)pyrimidine1,3-Dimethyltetrahydro-2(1H)-pyrimidinoneEC 230-625-61,3-dimethyl-3,4,5,6-tetrahydro-2[1H]-pyrimidinone

名称をさらに表示

1,3-ジメチル-3,4,5,6-テトラヒドロ-2(1H)-ピリミジノン1,3-ジメチル-1,3-(トリメチレン)尿素テトラヒドロ-1,3-ジメチルピリミジン-2(1H)-オン1,3-ジメチル-3,4,5,6-テトラヒドロピリミジン-2(1H)-オン1,3-ジメチル-1,3-ジアジナン-2-オン3,4,5,6-テトラヒドロ-1,3-ジメチル-2(1H)-ピリミジノンDMPU(溶媒)1,3-ジメチル-3,4,5,6-テトラヒドロ-2(1H)-ピリミドン1,2,3,4,5,6-ヘキサヒドロ-1,3-ジメチルピリミジン-2-オンN,N'-ジメチルプロピレン尿素1,3-ジメチル-1,3-トリメチレン尿素3,4,5,6-テトラヒドロ-1,3-ジメチルピリミジン-2(1H)-オン1,3-ジメチルヘキサヒドロピリミジン-2-オンN,N'-トリメチレン-N,N'-ジメチル尿素N,N’-ジメチルプロピレンウレア1,3-ジメチル-3,4,5,6-テトラヒドロ-2(1H)-ピルイミジノン１，３ジメチル１，３ジアジナン２オン1,3‐ジメチル‐3,4,5,6‐テトラヒドロ‐2(1H)‐ピリミジノン1,3-ジメチル-3,4,5,6-テトラヒドロ-2(1H)-ピリミジノン, 99%1,3-ジメチル-3,4,5,6-テトラヒドロピリミジン-2-オンDMPU1,3-Dimethyltetrahydropyrimidin-2(1H)-oneN,N'-Dimethylpropyleneurea1,3-Dimethyl-1,3-diazinan-2-one1,3-dimethyl-perhydro-2-pyrimidinone1,3-DIMETHYLTETRAHYDRO-2-PYRIMIDINONE1,3-Dimethyl-2-oxohexahydropyrimidine1,3-Dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone (DMPU)

RefChem:439802N,N'DimethyltrimethyleneureaDTXCID10472811,3Dimethyltetrahydropyrimidin2(1H)one2(1H)Pyrimidinone, tetrahydro1,3dimethyl1,3Dimethyl3,4,5,6tetrahydro2(1H)pyrimidinone230-625-67226-23-5

データベース識別子

CAS: 7226-23-5
PubChem CID: 81646
DTXSID: DTXSID3074575
ChEMBL: CHEMBL12284
EC Number: 230-625-6
Nikkaji: J35.422H

物性

構造計算による物性

XLogP: -0.1
極性表面積: 23.6 Å²
水素結合供与体数: 0
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: 112

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Pyrimidines

SpringerMaterials PropertiesBoiling point

Physical DescriptionColorless odorless liquid; Hygroscopic; [Alfa Aesar MSDS]

物理化学的性質

融点: -20 °C · -20 °C
沸点: 146 °C44 · 146 °C44 mm Hg(lit.)
比重(密度): 1.06 g/mL · 1.06 g/mL at 25 °C(lit.)
蒸気圧: 0.5 hPa · 0.5 hPa (57 °C)
屈折率: 20 · n20/D 1.488(lit.)
闪点: 121 °C · 121 °C
貯蔵温度: 30 °C · Store below +30°C.
溶解性: クロロホルム（微量）、酢酸エチル（微量）
外見: 液体
酸解離定数(Pka): -0.65 · -0.65±0.20(Predicted)
色: 無色透明～微黄色透明
PH: 11 · 11 (100g/l, H2O, 20℃)
爆発限界(explosive limit): 1.6 · 1.6-9.3%(V)
水溶解度: 溶ける
BRN: 110562 · 110562
Dielectric constant: 36.12 · 36.119999999999997
安定性: 吸湿性
主な用途: ペプチド合成
InChI: 1S/C6H12N2O/c1-7-4-3-5-8(2)6(7)9/h3-5H2,1-2H3
InChIKey: GUVUOGQBMYCBQP-UHFFFAOYSA-N
SMILES: CN1CCCN(C)C1=O
LogP: 0.05 at · 0.05 at 25℃
CAS データベース: 7226 · 7226-23-5(CAS DataBase Reference)
EPAの化学物質情報: 2 · 2(1H)-Pyrimidinone, tetrahydro-1,3-dimethyl- (7226-23-5)

化学的性質

化学的特性1,3-Dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone is clear colorless to slightly yellowish liquid

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P203, P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P318, P330, P405, and P501 (click each P-code to see the statement)

Danger

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

P203, P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P318, P321, P330, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory Information · 4 件

Chemical: 2(1H)-Pyrimidinone, tetrahydro-1,3-dimethyl-

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 04-05-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/11391

1,3-Dimethyltetrahydro-2(1H)-pyrimidinone: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 2(1H)-Pyrimidinone, tetrahydro-1,3-dimethyl-: Human health tier II assessment

Hazards Summary · 1 件

May cause serious eye injury; Harmful by ingestion; Suspected of being toxic to fertility or the developing child; [ECHA REACH Registrations] Causes somnolence, ataxia, and respiratory stimulation in intraperitoneal lethal-dose studies of mice (LD50 = 1,300 mg/kg); [RTECS] A mild skin and severe eye irritant that may cause serious eye injury; Harmful by ingestion; Possible reproductive toxicant; [Alfa Aesar MSDS]

Hazard Classes and Categories · 3 件

Acute Tox. 4 (100%)

Acute toxicity - category 4

Repr. 2

安全データ

F: 3-10
wgk: 2
tsca: TSCA listed
rtecs: UW7582500
毒性: LD50 orally in Rabbit: 1770 mg/kg
hs_code: 29335995
risk_code: 22-36-43-62-41
化審法: (5)-6728
消防法: 危-4-3-III
hazard_code: Xn
safety_code: 23-26-36/37/39-45
自然発火温度: 255 °C
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Repr. 2
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

UsesUsed in manufacturing and as a laboratory reagent; [ECHA REACH Registrations]

General Manufacturing Information2(1H)-Pyrimidinone, tetrahydro-1,3-dimethyl-: ACTIVE

応用分野 · 3 件

用途とは、化学で非プロトン極性溶媒として用いられる環状の尿素誘導体。略称は DMPU。外見は無色の液体。

用途有機合成用試薬。

使用1,3-Dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone is a versatile organic solvent in and less toxic than HMPA. It is mainly applied in the synthesis of pharmaceuticals and agrochemicals. DMPU is also used in the electronics industry.