5-メチル-1H-ベンゾイミダゾール-2(3H)-オン

5-Methylbenzimidazolone

HCID 223134CAS 5400-75-9

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1ccc2[nH]c(=O)[nH]c2c1
InChIKey: CTCHXZUMFHNSHM-UHFFFAOYSA-N
分子式: C8H8N2O
平均分子量: 148.16 g/mol
単同位体質量: 148.06366288

名称と識別子

優先名称: 5-Methylbenzimidazolone
IUPAC: 5-methyl-1,3-dihydrobenzimidazol-2-one
現地名: 5-メチル-1H-ベンゾイミダゾール-2(3H)-オン
英語名: 5-METHYL-1,3-DIHYDRO-BENZIMIDAZOL-2-ONE
分子式: C8H8N2O
分子量: 148.16

名称と別名

5400-75-95-Methyl-1,3-dihydro-2H-benzimidazol-2-one2H-Benzimidazol-2-one, 1,3-dihydro-5-methyl-5-METHYLBENZOIMIDAZOL-2(3H)-ONE5-Methylbenzimidazolone3G2CJM7V6A5-Methyl-2-benzimidazolinoneNSC-103842-Benzimidazolinone, 5-methyl-5-Methyl-2(3H)-benzimidazolone5-Methylbenzimidazole-2-oneDTXSID90278872

名称をさらに表示

5-メチル-2,3-ジヒドロ-1H-ベンゾイミダゾール-2-オン5-メチル-1H-ベンゾイミダゾール-2(3H)-オン5-メチル-1,3-ジヒドロ-ベンゾイミダゾール-2-オン5-メチル-1,3-ジヒドロ-2H-ベンズイミダゾール-2-オン6-メチル-1H-ベンゾイミダゾール-2(3H)-オン5-メチル-2,3-ジヒドロ-1H-1,3-ベンゾジアゾール-2-オン5-Methylbenzimidazol-2(3H)-one1H-Benzimidazol-2-ol, 5-methyl-5-Methyl-1H-benzimidazol-2(3H)-one5-Methyl-1H-benzo[d]imidazol-2(3H)

1,3-Dihydro-5-methyl-2H-Benzimidazol-2-oneRefChem:103175DTXCID60230028695-910-3CTCHXZUMFHNSHM-UHFFFAOYSA-N5-Methyl-1H-benzo[d]imidazol-2(3H)-one5-methyl-1,3-dihydrobenzimidazol-2-one5-methyl-1,3-dihydro-benzimidazol-2-one

データベース識別子

CAS: 5400-75-9
PubChem CID: 223134
DTXSID: DTXSID90278872
UNII: 3G2CJM7V6A
EC Number: 695-910-3
Nikkaji: J26.611F

物性

構造計算による物性

XLogP: 1.5
極性表面積: 41.1 Å²
水素結合供与体数: 2
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 181

物理化学的性質

融点: 292 °C · 292 °C(Solv: ethanol (64-17-5))
沸点: 147.7 · 147.7±10.0 °C(Predicted)
比重(密度): 1.201 · 1.201±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Sealed in dry,2-8°C
外見: solid
酸解離定数(Pka): 12.26 · 12.26±0.30(Predicted)
色: Off-white to light yellow

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

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

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 106 reports by companies from 2 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

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

hs_code: 2933998090
hazard_class: IRRITANT

化学と産業

応用分野 · 1 件

使用5-Methyl-1H-benzo[d]imidazol-2(3H)-one is used in the preparation and structure activity relations of benzimidazolone as activators of chloride secretion and design of potential therapeutics for cystic fibrosis and chronic obstructive pulmonary disease