CAS 67571-90-8 3-Benzyl-3,8-diazabicyclo[3.2.1]octane (HCID 12430594)

基本情報

CAS: 67571-90-8
標準SMILES: c1ccc(CN2CC3CCC(C2)N3)cc1
InChIKey: QXMPIEOTDBYZDL-UHFFFAOYSA-N
分子式: C13H18N2
平均分子量: 202.3 g/mol
単同位体質量: 202.14699858

名称と識別子

優先名称: 3-Benzyl-3,8-diazabicyclo[3.2.1]octane
IUPAC: 3-benzyl-3,8-diazabicyclo[3.2.1]octane
現地名: 3-ベンジル-3,8-ジアザビシクロ[3.2.1]オクタン
英語名: 3-BENZYL-3,8-DIAZABICYCLO[3.2.1]OCTANE
分子式: C13H18N2
分子量: 202.3

名称と別名

3-BENZYL-3,8-DIAZABICYCLO[3.2.1]OCTANE67571-90-8DTXSID004979513-BENZYL-3,8-DIAZABICYCLO(3.2.1)OCTANERefChem:277011DTXCID00448761873-971-9MFCD204416943-benzyl-3,8-diaza-bicyclo[3.2.1]octaneSCHEMBL334616CHEMBL228762SCHEMBL2268471

名称をさらに表示

3-ベンジル-3,8-ジアザビシクロ[3.2.1]オクタン3-(PhenylMethyl)-3,8-diazabicyclo[3.2.1]octane3,8-Diazabicyclo[3.2.1]octane, 3-(phenylMethyl)-3-benzyl-3,8-diazabicyclo[3.2.1]octane - [B24848]rel-(1R,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octane3-(phenylmethyl)-3，8-diazabiscyclo[3.2.1]octylalkane(1R,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octane ,Brepocitinib intermedciate

QXMPIEOTDBYZDL-UHFFFAOYSA-NAKOS000282825AKOS016842428SB38248AS-51474SY0471903-benzyl-3,8diaza-bicyclo[3.2.1]octane3-benzyl-3.8-diazabicyclo[3.2.1]octane

データベース識別子

CAS: 67571-90-8
PubChem CID: 12430594
DTXSID: DTXSID00497951
ChEMBL: CHEMBL228762
EC Number: 873-971-9

物性

構造計算による物性

XLogP: 1.7
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: 15
形式電荷: 0
複雑度: 199

物理化学的性質

沸点: 95 · 95-98 °C(Press: 0.2 Torr)
比重(密度): 1.074 · 1.074±0.06 g/cm3 (20 ºC 760 Torr)
貯蔵温度: 0 · Store at 0-8 °C
酸解離定数(Pka): 10.07 · 10.07±0.20(Predicted)
CAS データベース: 67571 · 67571-90-8

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+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.