rel-(2S)-2β,5α*-ジメチルピロリジン

2,5-Dimethylpyrrolidine, (2R,5R)-

HCID 641767CAS 39713-72-9

部分構造検索類似構造を探す

基本情報

標準SMILES: C[C@@H]1CC[C@@H](C)N1
InChIKey: ZEBFPAXSQXIPNF-PHDIDXHHSA-N
分子式: C6H13N
平均分子量: 99.17 g/mol
単同位体質量: 99.10479942

名称と識別子

優先名称: 2,5-Dimethylpyrrolidine, (2R,5R)-
IUPAC: (2R,5R)-2,5-dimethylpyrrolidine
現地名: rel-(2S*)-2β*,5α*-ジメチルピロリジン
英語名: trans-2,5-Dimethylpyrrolidine
分子式: C6H13N
分子量: 99.17

名称と別名

(2R,5R)-2,5-dimethylpyrrolidine62617-70-3pyrrolidine, 2,5-dimethyl-, (2R,5R)-(2r,5r)-dimethylpyrrolidineC5354Q1C1X(-)-trans-2,5-Dimethylpyrrolidine2,5-Dimethylpyrrolidine, (2R,5R)-(2r,5r)-(-)-2,5-dimethylpyrrolidinePyrrolidine, 2,5-dimethyl-, (2R-trans)-DTXSID70348946RefChem:444612DTXCID60300018

名称をさらに表示

trans-2,5-ジメチルピロリジンrel-(2S*)-2β*,5α*-ジメチルピロリジンrel-2α*,5β*-ジメチルピロリジンrel-(2R*,5R*)-2,5-ジメチルピロリジンrel-2α*,5β*-Dimethylpyrrolidinerel-(2R*,5R*)-2,5-DimethylpyrrolidinePyrrolidine, 2,5-dimethyl-, (2R,5R)-rel-

InChI=1/C6H13N/c1-5-3-4-6(2)7-5/h5-7H,3-4H2,1-2H3/t5-,6-/m1/s39713-72-9Rel-(2R,5R)-2,5-dimethylpyrrolidinetrans-2,5-dimethylpyrrolidineUNII-C5354Q1C1X2,5-Dimethylpyrrolidine, trans-Pyrrolidine, 2,5-dimethyl-, trans-9252709XHC

データベース識別子

CAS: 39713-72-9、62617-70-3
PubChem CID: 641767
DTXSID: DTXSID70348946
UNII: 9252709XHC、C5354Q1C1X
EC Number: 635-208-6
Nikkaji: J445.446D

物性

構造計算による物性

XLogP: 1.2
極性表面積: 12 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 7
形式電荷: 0
複雑度: 53.2

物理化学的性質

沸点: 108 · 108-109 °C
比重(密度): 0.795 · 0.795±0.06 g/cm3(Predicted)
酸解離定数(Pka): 11.36 · 11.36±0.10(Predicted)
CAS データベース: 39713 · 39713-72-9

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P330, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.