(1S,4S)-2-BOC-2,5-ジアザビシクロ[2.2.1]ヘプタン

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

HCID 11521263CAS 113451-59-5

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2
InChIKey: UXAWXZDXVOYLII-YUMQZZPRSA-N
分子式: C10H18N2O2
平均分子量: 198.26 g/mol
単同位体質量: 198.13682782

名称と識別子

優先名称: (1S,4S)-2-Boc-2,5-diazabicyclo[2.2.1]heptane
IUPAC: tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
現地名: (1S,4S)-2-BOC-2,5-ジアザビシクロ[2.2.1]ヘプタン
英語名: (1S,4S)-2-Boc-2,5-diazabicyclo[2.2.1]heptane
分子式: C10H18N2O2
分子量: 198.26

名称と別名

113451-59-5(1S,4S)-2-BOC-2,5-DIAZABICYCLO[2.2.1]HEPTANEDTXSID90467966(1S,4S)-2-BOC-2,5-diazabicyclo(2.2.1)heptaneRefChem:205259DTXCID80418785674-133-3tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylateMFCD01569250(1S,4S)-2,5-diaza-bicyclo[2.2.1]heptane-2-carboxylic acid tert-butyl ester(1S,4S)-(-)-2-Boc-2,5-diazabicyclo[2.2.1]heptane(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid tert-butyl ester

名称をさらに表示

(1S,4S)-2-BOC-2,5-ジアザビシクロ[2.2.1]ヘプタン(1S,4S)-(-)-2-BOC-2,5-ジアザビシクロ[2.2.1]ヘプタン(1S,4S)-(−)-2-BOC-2,5-ジアザビシクロ[2.2.1]ヘプタン(1S,4S)-(-)-2-Boc-2,5-ジアザビシクロ[2.2.1]ヘプタン, 97%EOS-61878(1S,4S)-5-Boc-2,5-diazabicyclo[2.2.1]heptane(1S,4S)-N-BOC-2,5-DIAZA-BICYCLO[2.2.1]HEPTANE(1S,4S)-2-T-BOC-2,5-DIAZABICYCLO[2.2.1]HEPTANE(1S,4S)-2-N-T-BOC-2,5-DIAZABICYCLO[2.2.1]HEPTANE(1S,4S)-2-Boc-2,5-diazabicyclo2.2.1üheptane, 97%(1S,4S)-2,5-Diazabicyclo(2,2,1)Heptane-2-Carboxylate(1S,4S)-(-)-2-BOC-2,5-diazabicyclo[2.2.1]heptane,95%

(1S,4S)-N-(tert-Butoxycarbonyl)-2,5-diazabicyclo[2.2.1]heptanetert-Butyl (1S,4S)-(-)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylatetert-Butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-carboxylateSCHEMBL71827(1S,4S)-N-Boc-2,5-diazabicyclo[2.2.1]heptaneorb3031123tert-butyl (1s,4s)-(-)-2,5-diazabicyclo(2.2.1)heptane-2-carboxylateFr12870

データベース識別子

CAS: 113451-59-5
PubChem CID: 11521263
DTXSID: DTXSID90467966
EC Number: 674-133-3
Nikkaji: J2.815.643J

物性

構造計算による物性

XLogP: 0.7
極性表面積: 41.6 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: 14
形式電荷: 0
複雑度: 247

物理化学的性質

融点: 74 · 74-76 °C(lit.)
比旋光度: -44 o · -44o (C=1 IN CHLOROFORM)
沸点: 276.4 · 276.4±15.0 °C(Predicted)
比重(密度): 1.104 · 1.104±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: 粉
酸解離定数(Pka): 9.74 · 9.74±0.20(Predicted)
色: 白～ややベージュ
水溶解度: 水に不溶。
BRN: 6460311 · 6460311
InChI: InChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7/h7-8,11H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKey: UXAWXZDXVOYLII-YUMQZZPRSA-N
SMILES: [C@]12([H])C[C@]([H])(NC1)CN2C(OC(C)(C)C)=O
CAS データベース: 113451 · 113451-59-5(CAS DataBase Reference)

化学的性質

化学的特性White to slightly beige powder

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 12.5% (1 of 8) of reports.

Danger

H314 (50%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.