Benzyl (S)-(-)-2-(1-pyrrolidinylcarbonyl)-1-pyrrolidinecarboxylate

HCID 688304CAS 50888-84-1

基本情報

標準SMILES: O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CCCC1
InChIKey: VJDNUCLKCQKXMM-HNNXBMFYSA-N
分子式: C17H22N2O3
平均分子量: 302.37 g/mol
単同位体質量: 302.16304256

名称と識別子

優先名称: Benzyl (S)-(-)-2-(1-pyrrolidinylcarbonyl)-1-pyrrolidinecarboxylate
IUPAC: benzyl (2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
英語名: Benzyl (S)-(-)-2-(1-pyrrolidinylcarbonyl)-1-pyrrolidinecarboxylate
分子式: C17H22N2O3
分子量: 302.37

名称と別名

Benzyl (S)-(-)-2-(1-pyrrolidinylcarbonyl)-1-pyrrolidinecarboxylateRefChem:566547621-208-350888-84-1(S)-benzyl 2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylatebenzyl (2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylateMFCD00799477CHEMBL1088406SCHEMBL6384850DTXSID60350871BDBM50316820AKOS015891421

名称をさらに表示

Benzyl (SS)-(?)-2-(1-pyrrolidinylcarbonyl)-1-pyrrolidinecarboxylate1-Pyrrolidinecarboxylic acid, 2-(1-pyrrolidinylcarbonyl)-, phenylmethyl ester, (2S)-

AS-71480CS-0156227ST51038407D85676F689989phenylmethyl (2S)-2-(pyrrolidinylcarbonyl)pyrrolidinecarboxylateBenzyl (S)-(-)-2-(1-pyrrolidinylcarbonyl)-1-pyrrolidinecarboxylate, 97%

データベース識別子

CAS: 50888-84-1
PubChem CID: 688304
DTXSID: DTXSID60350871
ChEMBL: CHEMBL1088406
EC Number: 621-208-3
Nikkaji: J396.370E

物性

構造計算による物性

XLogP: 2.2
極性表面積: 49.9 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 4
重原子数: 22
形式電荷: 0
複雑度: 401

物理化学的性質

融点: 132 · 132-135 °C (lit.)
貯蔵温度: Inert atmosphere,Room Temperature
外見: solid
InChI: 1S/C17H22N2O3/c20-16(18-10-4-5-11-18)15-9-6-12-19(15)17(21)22-13-14-7-2-1-3-8-14/h1-3,7-8,15H,4-6,9-13H2/t15-/m0/s1
InChIKey: VJDNUCLKCQKXMM-HNNXBMFYSA-N
SMILES: O=C(OCc1ccccc1)N2CCC[C@H]2C(=O)N3CCCC3

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用Benzyl (S)-()-2-(1-pyrrolidinylcarbonyl)-1-pyrrolidinecarboxylate can be used as an intermediate in the preparation of:An organocatalyst, which is used in the Michael addition of cyclic ketones.Hydrazone-basedchiral auxiliary, which is used to prepare chiral ketones.

上流・下流製品情報

上流原料

N-カルボベンゾキシ-L-プロリンピロリジン

サプライヤー24 社

Aladdin Scientific[email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]

上海恩诺生物科技有限公司+86 (21) 6435-5022

天津希恩思生化科技有限公司400 638 7771 · [email protected]