(1S,4S)-2-Methyl-2,5-diazabicyclo[2.2.1]heptane

HCID 11029795CAS 134679-22-4

基本情報

標準SMILES: CN1C[C@@H]2C[C@H]1CN2
InChIKey: YFDRYBUJCGOYCQ-WDSKDSINSA-N
分子式: C6H12N2
平均分子量: 112.17 g/mol
単同位体質量: 112.10004838

名称と識別子

優先名称: (1S,4S)-2-Methyl-2,5-diazabicyclo[2.2.1]heptane
IUPAC: (1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane
英語名: (1S,4S)-5-Methyl-2,5-diazabicyclo[2.2.1]heptane
分子式: C6H12N2
分子量: 112.17

名称と別名

(1S,4S)-2-Methyl-2,5-diazabicyclo[2.2.1]heptane134679-22-4DTXSID70452416(1S,4S)-2-Methyl-2,5-diazabicyclo(2.2.1)heptaneRefChem:205260DTXCID60403235853-792-2(1S,4S)-5-METHYL-2,5-DIAZABICYCLO[2.2.1]HEPTANEMFCD11519126(1S,4S)-2-methyl-2,5-diaza-bicyclo[2.2.1]heptaneSCHEMBL271944SCHEMBL1394096

名称をさらに表示

SCHEMBL271643032,5-Diazabicyclo[2.2.1]heptane, 2-methyl-, (1S,4S)-YFDRYBUJCGOYCQ-WDSKDSINSA-NAKOS016843535CS-0054608EN300-7279122(S,S)-2-methyl-2,5-diazabicyclo[2.2.1]heptaneF235109

データベース識別子

CAS: 134679-22-4
PubChem CID: 11029795
DTXSID: DTXSID70452416
EC Number: 853-792-2
Nikkaji: J293.196F

物性

構造計算による物性

XLogP: -0.1
極性表面積: 15.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 8
形式電荷: 0
複雑度: 103

物理化学的性質

沸点: 159.6 · 159.6±8.0 °C(Predicted)
比重(密度): 0.998 · 0.998±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 10.48 · 10.48±0.20(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H227 (100%): Combustible liquid [Warning Flammable liquids]

P210, P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403, 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.