2-ベンジル-2,5-ジアザ-ビシクロ[2.2.1]ヘプタン

2-Benzyl-2,5-diazabicyclo[2.2.1]heptane

HCID 562932CAS 114086-14-5

部分構造検索類似構造を探す

基本情報

標準SMILES: c1ccc(CN2CC3CC2CN3)cc1
InChIKey: JPRFUVVWNBBEDI-UHFFFAOYSA-N
分子式: C12H16N2
平均分子量: 188.27 g/mol
単同位体質量: 188.13134852

名称と識別子

優先名称: 2-Benzyl-2,5-diazabicyclo[2.2.1]heptane
IUPAC: 2-benzyl-2,5-diazabicyclo[2.2.1]heptane
現地名: 2-ベンジル-2,5-ジアザ-ビシクロ[2.2.1]ヘプタン
英語名: 2-Benzyl-2,5-diaza-bicyclo[2,2,1]heptane
分子式: C12H16N2
分子量: 188.27

名称と別名

2-Benzyl-2,5-diazabicyclo[2.2.1]heptane114086-14-52-Benzyl-2,5-diaza-bicyclo[2,2,1]heptane1217977-97-3(1S,4S)-N-Benzyl-2,5-diazabicyclo[2.2.1]heptaneSCHEMBL643358SCHEMBL5730240DTXSID60340252AKOS023412277SB12013SB12015SB32616

名称をさらに表示

2-ベンジル-2,5-ジアザ-ビシクロ[2.2.1]ヘプタン2-ベンジル-2,5-ジアザビシクロ[2.2.1]ヘプタン2-BENZYL-2,5-DIAZABICYCLO[2,2,1]HEPTANE,98%(1R)-2-benzyl-2,5-diazabicyclo [2.2.1]heptane2-(phenylmethyl)-2,5-diazabicyclo[2.2.1]heptane2,5-Diazabicyclo[2.2.1]heptane, 2-(phenylmethyl)-2,5-Diazabicyclo[2.2.1]heptane,2-(phenylmethyl)-(9CI)

(1R,4R)-2-Benzyl-2,5-diazabicyclo-[2.2.1]heptane dihydrochloride2-benzyl-2.5-diazabicyclo(2.2.1)heptaneDB-0411972-benzyl-2,5-diazabicyclo [2.2.1]heptaneCS-00476562-Benzyl-2,5-diazabicyclo[2.2.1]heptane #D72908EN300-118264

データベース識別子

CAS: 114086-14-5
PubChem CID: 562932
DTXSID: DTXSID60340252
EC Number: 674-131-2
Nikkaji: J1.856.730J

物性

構造計算による物性

XLogP: 1.4
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: 2
重原子数: 14
形式電荷: 0
複雑度: 198

物理化学的性質

沸点: 291 · 291.0±20.0 °C(Predicted)
比重(密度): 1.103 · 1.103±0.06 g/cm3(Predicted)
酸解離定数(Pka): 10.02 · 10.02±0.20(Predicted)

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.