7-オキサ-3-アザビシクロ[4.1.0]ヘプタン-3-カルボン酸tert-ブチル

tert-Butyl 7-Oxa-3-azabicyclo(4.1.0)heptane-3-carboxylate

HCID 21991116

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 161157-50-2
標準SMILES: CC(C)(C)OC(=O)N1CCC2OC2C1
InChIKey: MMPWHAJQEZIIEH-UHFFFAOYSA-N
分子式: C10H17NO3
平均分子量: 199.25 g/mol

名称と識別子

優先名称: tert-Butyl 7-Oxa-3-azabicyclo(4.1.0)heptane-3-carboxylate
IUPAC: tert-butyl 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
現地名: 7-オキサ-3-アザビシクロ[4.1.0]ヘプタン-3-カルボン酸tert-ブチル
英語名: 7-Oxa-3-azabicyclo[4.1.0]heptane-3-carboxylic acid, 1,1-dimethylethyl ester
分子式: C10H17NO3
分子量: 199.25

名称と別名

161157-50-2tert-Butyl 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylatetert-Butyl 7-Oxa-3-azabicyclo(4.1.0)heptane-3-carboxylateRefChem:894524835-825-21-Boc-3,4-epoxypiperidinetert-Butyl 7-oxa-3-aza-bicyclo[4.1.0]heptane-3-carboxylateMFCD12407050N-Boc-7-oxa-3-azabicyclo[4.1.0]heptane7-Oxa-3-azabicyclo[4.1.0]heptane-3-carboxylic acid, 1,1-dimethylethyl esterTERT-BUTYL (1RS,6SR)-7-OXA-3-AZA-BICYCLO[4.1.0]HEPTANE-3-CARBOXYLATEAKOS016846063

名称をさらに表示

7-オキサ-3-アザビシクロ[4.1.0]ヘプタン-3-カルボン酸tert-ブチルN-BOC-3,4-epoxypiperidinetert-butyl (1RS,6SR)-7-ox...7-Oxa-3-azabicyclo[4.1.0]heptan1-tert-Butoxycarbonyl-3,4-epoxypiperidineTert-butyl 7-oxa-3-azabicyclo[4.1.]heptane-3-carboxylatetert-butyl 7-oxa-4-azabicyclo[4.1.0]heptane-4-carboxylate7-Oxa-3-azabicyclo[4.1.0]heptane-3-carboxylic acid, 1,1-dime...

DS-14085B5969EN300-90582t-butyl 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylic acid 1,1-dimethylethyl estercis-tert-Butyl 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate1268521-10-3N-BOC-3,4-epoxy-piperidine

データベース識別子

CAS: 161157-50-2
PubChem CID: 21991116
EC Number: 835-825-2
Nikkaji: J2.851.837D

物性

構造計算による物性

XLogP: 1
極性表面積: 42.1 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 246

物理化学的性質

沸点: 272.5 · 272.5±23.0 °C(Predicted)
比重(密度): 1.141 · 1.141±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: clear liquid
酸解離定数(Pka): -0.83 · -0.83±0.20(Predicted)
色: Colorless to Light orange to Yellow
InChI: InChI=1S/C10H17NO3/c1-10(2,3)14-9(12)11-5-4-7-8(6-11)13-7/h7-8H,4-6H2,1-3H3
InChIKey: MMPWHAJQEZIIEH-UHFFFAOYSA-N
SMILES: C12C(O1)CCN(C(OC(C)(C)C)=O)C2

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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)

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