(4S)-3-[(ベンジルオキシ)カルボニル]-2-オキソイミダゾリジン-4-カルボン酸

(S)-(-)-2-Oxo-1,5-imidazolidinedicarboxylic acid 1-benzyl ester

HCID 688196

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 59760-01-9
標準SMILES: O=C(O)[C@@H]1CNC(=O)N1C(=O)OCc1ccccc1
InChIKey: AYSUEIZKNBGWGN-VIFPVBQESA-N
分子式: C12H12N2O5
平均分子量: 264.23 g/mol
単同位体質量: 264.07462149

名称と識別子

優先名称: (S)-(-)-2-Oxo-1,5-imidazolidinedicarboxylic acid 1-benzyl ester
IUPAC: (4S)-2-oxo-3-phenylmethoxycarbonylimidazolidine-4-carboxylic acid
現地名: (4S)-3-[(ベンジルオキシ)カルボニル]-2-オキソイミダゾリジン-4-カルボン酸
英語名: (S)-(-)-2-Oxo-1,5-imidazolidinedicarboxylic acid 1-benzyl ester
分子式: C12H12N2O5
分子量: 264.23

名称と別名

(S)-(-)-2-Oxo-1,5-imidazolidinedicarboxylic acid 1-benzyl esterRefChem:407688625-983-959760-01-9(S)-3-((Benzyloxy)carbonyl)-2-oxoimidazolidine-4-carboxylic acidMFCD00192373(4S)-3-[(benzyloxy)carbonyl]-2-oxoimidazolidine-4-carboxylic acid(4S)-2-oxo-3-phenylmethoxycarbonylimidazolidine-4-carboxylic acidSCHEMBL464281(S)-3-((Benzyloxy)carbonyl)-2-oxoimidazolidine-4-carboxylicacid(S)-3-(benzyloxycarbonyl)-2-oxoimidazolidine-4-carboxylic acid(S)-2-OXO-IMIDAZOLIDINE-1,5-DICARBOXYLIC ACID 1-BENZYL ESTER

名称をさらに表示

(4S)-3-[(ベンジルオキシ)カルボニル]-2-オキソイミダゾリジン-4-カルボン酸(S)-(-)-1-Z-2-オキソ-5-イミダゾリジンカルボン酸Imidaprilat Impurity 17(S)-(-)-1-Z-2-Oxo-5-iMidazolidinecarboxylic acid(4S)-3-Cbz-2-oxo-Imidazolidine-4-carboxylic acid(S)-()-1-Cbz-2-Oxo-5-iMidazolidinecarboxylic acid(S)-(-)-2-oxo-1,5-imidazolidine-dicarboxylic acid(S)-(-)-1-Z-2-Oxo-5-imidazolidinecarboxylic acid 98%(S)-(?)-1-Z-2-Oxo-5-imidazolidinecarboxylic acid2-oxo-1,5-imidazolidinedicarboxylic acid, 1-benzyl ester

(S)-3-CBZ-2-Oxo-imidazolidine-4-carboxylic acidAS-71703(4S)-3-benzyloxycarbonyl-2-oxo-imidazolidine-4-carboxylic acid1,5-Imidazolidinedicarboxylic acid, 2-oxo-, 1-(phenylmethyl) ester, (5S)-(S)-(-)-1-Z-2-Oxo-5-imidazolidinecarboxylic acid, 98%(4S)-2-oxo-3-{[(phenylmethyl)oxy]carbonyl}-4-imidazolidinecarboxylic acidDTXSID70350827AYSUEIZKNBGWGN-VIFPVBQESA-N

データベース識別子

CAS: 59760-01-9
PubChem CID: 688196
DTXSID: DTXSID70350827
EC Number: 625-983-9
Nikkaji: J1.629.517E

物性

構造計算による物性

XLogP: 0.6
極性表面積: 95.9 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 4
重原子数: 19
形式電荷: 0
複雑度: 378

物理化学的性質

融点: 189 °C · 189 °C (dec.)(lit.)
比重(密度): 1.444 · 1.444±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 3.22 · 3.22±0.20(Predicted)
InChI: 1S/C12H12N2O5/c15-10(16)9-6-13-11(17)14(9)12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,17)(H,15,16)/t9-/m0/s1
InChIKey: AYSUEIZKNBGWGN-VIFPVBQESA-N
SMILES: OC(=O)[C@@H]1CNC(=O)N1C(=O)OCc2ccccc2

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.