(3S)-(-)-3-アセトアミドピロリジン

(S)-(-)-3-Acetamidopyrrolidine

HCID 7021471

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 114636-31-6
標準SMILES: CC(=O)N[C@H]1CCNC1
InChIKey: HDCCJUCOIKLZNM-LURJTMIESA-N
分子式: C6H12N2O
平均分子量: 128.17 g/mol
単同位体質量: 128.09496301

名称と識別子

優先名称: (S)-(-)-3-Acetamidopyrrolidine
IUPAC: N-[(3S)-pyrrolidin-3-yl]acetamide
現地名: (3S)-(-)-3-アセトアミドピロリジン
英語名: (3S)-(-)-3-ACETAMIDOPYRROLIDINE
分子式: C6H12N2O
分子量: 128.17

名称と別名

(S)-(-)-3-AcetamidopyrrolidineRefChem:407690N-(3S)-3-Pyrrolidinylacetamide631-217-4114636-31-6(3S)-(-)-3-Acetamidopyrrolidine(S)-N-(pyrrolidin-3-yl)acetamideN-[(3S)-pyrrolidin-3-yl]acetamideAcetamide, N-(3S)-3-pyrrolidinyl-(S)-3-AcetamidopyrrolidineMFCD00082748DTXSID60427370

名称をさらに表示

(3S)-(-)-3-アセトアミドピロリジン[S,(-)]-3-(アセチルアミノ)ピロリジン(S)-3-アセトアミドピロリジンS-AAPCAS:114636-31-6(S)-3-Acetaminopyrrolidine(S)-3-ACETAMIDO-PYRROLIDINE(S)-3-ACETYLAMINO PYRROLIDINE(3S)-(-)-3-AcetaminopyrrolidineN-[(3S)-3-Pyrrolidinyl]acetamide

(S)-N-pyrrolidin-3-yl-acetamide(S)-N-(pyrrolidin-3-yl) acetamideCS-W011129AS-35553N-(3-Pyrrolidinyl)acetamide #SCHEMBL39850(3S)-3-acetamidopyrrolidineSCHEMBL666297

データベース識別子

CAS: 114636-31-6
PubChem CID: 7021471
DTXSID: DTXSID60427370
EC Number: 631-217-4
Nikkaji: J254.873I

物性

構造計算による物性

XLogP: -0.7
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: 2
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 114

物理化学的性質

融点: 56 · 56-58°C
沸点: 70 · 70-72°C 40mm
比重(密度): 1.04 · 1.04±0.1 g/cm3(Predicted)
屈折率: -48 ° · -48 ° (C=1, EtOH)
闪点: 70 · 70-72°C/40mm
貯蔵温度: 2 · Keep in dark place,Inert atmosphere,2-8°C
酸解離定数(Pka): 15.94 · 15.94±0.20(Predicted)
外見: powder to crystal
色: White to Orange to Green
BRN: 4904139 · 4904139
CAS データベース: 114636 · 114636-31-6(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H314 (11.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (88.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (88.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (86.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 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.