rac-(R*)-2-[(2,6-ジメチルフェニル)アミノ]プロピオン酸メチル

Methyl N-(2,6-dimethylphenyl)-DL-alaninate

HCID 94555CAS 52888-49-0

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)C(C)Nc1c(C)cccc1C
InChIKey: NEOYGRJJOGVQPO-UHFFFAOYSA-N
分子式: C12H17NO2
平均分子量: 207.27 g/mol
単同位体質量: 207.12592879

名称と識別子

優先名称: Methyl N-(2,6-dimethylphenyl)-DL-alaninate
IUPAC: methyl 2-(2,6-dimethylanilino)propanoate
現地名: rac-(R*)-2-[(2,6-ジメチルフェニル)アミノ]プロピオン酸メチル
英語名: methyl N-(2,6-dimethylphenyl)-DL-alaninate
分子式: C12H17NO2
分子量: 207.27

名称と別名

Methyl N-(2,6-dimethylphenyl)-DL-alaninateEINECS 258-237-2RefChem:817901258-237-252888-49-0Methyl 2-((2,6-dimethylphenyl)amino)propanoatemethyl 2-(2,6-dimethylanilino)propanoatemethyl 2-[(2,6-dimethylphenyl)amino]propanoatemethyl (2,6-dimethylphenyl)alaninateMFCD00474548methyl n-(2,6-dimethylphenyl)alaninateN-(2,6-Dimethylphenyl)alaninemethylester

名称をさらに表示

(±)-N-(2,6-ジメチルフェニル)アラニンメチルrac-(R*)-2-(2,6-ジメチルアニリノ)プロパン酸メチルrac-(R*)-2-[(2,6-ジメチルフェニル)アミノ]プロピオン酸メチルrac-(R*)-N-(2,6-ジメチルフェニル)-2-メチルグリシンメチルN-(2,6-ジメチルフェニル)-DL-アラニンメチル(±)-N-(2,6-Dimethyphenyl)alanine methylN-(2,6-DIMETHYLPHENYL)ALANINEETHYL ESTERAlanine, N-(2,6-dimethylphenyl)-, methyl ester

Methyl2-((2,6-dimethylphenyl)amino)propanoate2-(2,6-Dimethylanilino)propionic acid methyl esterSCHEMBL8039768alpha-(2,6-dimethylanilino)-propionic acid methyl esterDTXSID00967346AKOS016008156N-(2,6-Dimethylphenyl)-DL-alanine methylST50977307

データベース識別子

CAS: 52888-49-0
PubChem CID: 94555
DTXSID: DTXSID00967346
EC Number: 258-237-2
Nikkaji: J855.350E

物性

構造計算による物性

XLogP: 3
極性表面積: 38.3 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 4
重原子数: 15
形式電荷: 0
複雑度: 208

物理化学的性質

沸点: 98 · 98-100 °C(Press: 4 Torr)
比重(密度): 1.063 · 1.063±0.06 g/cm3(Predicted)
蒸気圧: 0.177 Pa · 0.177Pa at 25℃
貯蔵温度: 2 · 2-8°C
溶解性: ジクロロメタン
外見: 油
酸解離定数(Pka): 2.95 · 2.95±0.50(Predicted)
色: 黄色
水溶解度: 208.1 mg/L · 208.1mg/L at 25℃
LogP: 2.68 at · 2.68 at 25℃

安全と法規制

GHS分類

GHS Classification · 4 件

H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 66 reports by companies from 1 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.