1-ベンジル-5-ヒドロキシメチル-1H-イミダゾール

1-Benzyl-5-hydroxymethyl-1H-imidazole

HCID 2773235

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 80304-50-3
標準SMILES: OCc1cncn1Cc1ccccc1
InChIKey: GQZILHANXWXTIW-UHFFFAOYSA-N
分子式: C11H12N2O
平均分子量: 188.23 g/mol
単同位体質量: 188.09496301

名称と識別子

優先名称: 1-Benzyl-5-hydroxymethyl-1H-imidazole
IUPAC: (3-benzylimidazol-4-yl)methanol
現地名: 1-ベンジル-5-ヒドロキシメチル-1H-イミダゾール
英語名: 1-Benzyl-5-hydroxymethyl-1H-imidazole
分子式: C11H12N2O
分子量: 188.23

名称と別名

1-Benzyl-5-hydroxymethyl-1h-imidazole80304-50-3DTXSID60378297RefChem:228114DTXCID00329324801-906-6(3-benzylimidazol-4-yl)methanol(1-benzyl-1H-imidazol-5-yl)methanolMFCD021795241H-Imidazole-5-methanol,1-(phenylmethyl)-Maybridge3_002496SCHEMBL3079356

名称をさらに表示

1-ベンジル-5-ヒドロキシメチル-1H-イミダゾール3-ベンジル-3H-イミダゾール-4-メタノール(1-ベンジル-1H-イミダゾール-5-イル)メタノールRARECHEM AL BD 12621-Benzyl-5-(hydroxymethyl)imidazole[3-(phenylmethyl)-4-imidazolyl]methanol1-(Phenylmethyl)-1H-imidazole-5-methanol

SCHEMBL6748340CHEMBL37870671-benzyl-5-hydroxymethylimidazoleGQZILHANXWXTIW-UHFFFAOYSA-NHMS1438B101-Benzyl-5-hydroxymethyl-imidazoleFDA30450CCG-52512

データベース識別子

CAS: 80304-50-3
PubChem CID: 2773235
DTXSID: DTXSID60378297
ChEMBL: CHEMBL3787067
EC Number: 801-906-6
Nikkaji: J783.222B

物性

構造計算による物性

XLogP: 0.8
極性表面積: 38.1 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 3
重原子数: 14
形式電荷: 0
複雑度: 169

物理化学的性質

融点: 133 · 133-134°C
外見: solid
InChI: 1S/C11H12N2O/c14-8-11-6-12-9-13(11)7-10-4-2-1-3-5-10/h1-6,9,14H,7-8H2
InChIKey: GQZILHANXWXTIW-UHFFFAOYSA-N
SMILES: OCc1cncn1Cc2ccccc2

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (97.5%): 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 40 reports by companies from 3 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.