CAS 694-32-6 1-Methylimidazolidin-2-one (HCID 567600)

基本情報

CAS: 694-32-6
標準SMILES: CN1CCNC1=O
InChIKey: JTPZTKBRUCILQD-UHFFFAOYSA-N
分子式: C4H8N2O
平均分子量: 100.12 g/mol
単同位体質量: 100.06366288

名称と識別子

優先名称: 1-Methylimidazolidin-2-one
IUPAC: 1-methylimidazolidin-2-one
現地名: 1-メチル-2-イミダゾリジノン
英語名: 1-Methyl-2-imidazolidinone
分子式: C4H8N2O
分子量: 100.12

名称と別名

1-Methylimidazolidin-2-one694-32-61-Methyl-2-imidazolidinone2-Imidazolidinone, 1-methyl-1-Methyl-2-imidazolidoneDTXSID30219522RefChem:434629DTXCID80142013695-314-3InChI=1/C4H8N2O/c1-6-3-2-5-4(6)7/h2-3H2,1H3,(H,5,7MFCD00800601N-Methyl-2-imidazolidone

名称をさらに表示

1-メチル-2-イミダゾリジノン1‐メチル‐2‐イミダゾリジノンAKOS 251-Methyl-2-imidazilidinone1-methyl-2-imidazolelineone1-Methyl-2-imidazolidinone 97%1-Methyl-2-imidazolidinone, 98+%

N-methylimidazolidin-2-one1-Methyl-imidazolidin-2-oneCS-W0055071-Methyl-2-imidazolidinone, AldrichCPRZ3360799283-Methylimidazolidin-2-oneN-methylimidazolidinoneN-Methyl-1,3-propanediamine cyclic Urea

データベース識別子

CAS: 694-32-6
PubChem CID: 567600
DTXSID: DTXSID30219522
EC Number: 695-314-3
Nikkaji: J510.695H

物性

構造計算による物性

XLogP: -0.7
極性表面積: 32.3 Å²
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: 7
形式電荷: 0
複雑度: 91.7

物理化学的性質

融点: 122 · 122-123℃ (benzene )
沸点: 100 · 100-190℃ (13 Torr)
比重(密度): 1.1275 · 1.1275 (rough estimate)
屈折率: 1.488 · 1.4880 (estimate)
貯蔵温度: Inert atmosphere,Room Temperature
外見: 結晶性固体
酸解離定数(Pka): 14.39 · 14.39±0.20(Predicted)
色: オフホワイトからベージュ
InChI: InChI=1S/C4H8N2O/c1-6-3-2-5-4(6)7/h2-3H2,1H3,(H,5,7)
InChIKey: JTPZTKBRUCILQD-UHFFFAOYSA-N
SMILES: C1(=O)N(C)CCN1

化学的性質

化学的特性off-white to beige crystalline solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (97.7%)

安全データ

wgk: WGK 3
ridadr: 2811
hs_code: 29339900
risk_code: 36/38-21/22-51/53-43-36-22
hazard_code: Xn,N
safety_code: 36/37/39-26-61-36/37
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 2Eye Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用1-Methyl-2-imidazolidinone is an imidazole derivative used in the preparation of chelated carbene complexes as well as in bioactive compounds such as potent HIV integrase inhibitors active against raltegravir-resistant viruses.