tert-Butyl 3-oxo-1,4-diazepane-1-carboxylate

HCID 21962087CAS 179686-38-5

基本情報

標準SMILES: CC(C)(C)OC(=O)N1CCCNC(=O)C1
InChIKey: ITRUBUQWGNAYGG-UHFFFAOYSA-N
分子式: C10H18N2O3
平均分子量: 214.26 g/mol
単同位体質量: 214.13174244

名称と識別子

優先名称: tert-Butyl 3-oxo-1,4-diazepane-1-carboxylate
IUPAC: tert-butyl 3-oxo-1,4-diazepane-1-carboxylate
英語名: 1-Boc-3-Oxo-1,4-diazepane
分子式: C10H18N2O3
分子量: 214.26

名称と別名

179686-38-5tert-butyl 3-oxo-1,4-diazepane-1-carboxylateDTXSID10620859RefChem:383427DTXCID90571613841-389-41-Boc-3-oxo-1,4-diazepane1-Boc-3-oxohomopiperazineMFCD119757193-Oxo-[1,4]diazepane-1-carboxylic acid tert-butyl esterSCHEMBL206478371H-1,4-Diazepine-1-carboxylic acid, hexahydro-3-oxo-, 1,1-dimethylethyl ester

名称をさらに表示

tert-Butyl Hexahydro-3-oxo-1H-1,4-diazepine-1-carboxylate

SB34393SY030976F8881-7844FT-0656330A812473SCHEMBL3265441-Boc-3-oxo-[1,4]diazepaneEHA68638

データベース識別子

CAS: 179686-38-5
PubChem CID: 21962087
DTXSID: DTXSID10620859
EC Number: 841-389-4

物性

構造計算による物性

XLogP: 0.6
極性表面積: 58.6 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 15
形式電荷: 0
複雑度: 258

物理化学的性質

沸点: 373.1 · 373.1±35.0 °C(Predicted)
比重(密度): 1.098 · 1.098
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 15.56 · 15.56±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.