(3-アミノプロピル)ホスホン酸ジエチル

Diethyl (3-aminopropyl)phosphonate

HCID 78113

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 4402-24-8
標準SMILES: CCOP(=O)(CCCN)OCC
InChIKey: DQORFBNFNLHVIM-UHFFFAOYSA-N
分子式: C7H18NO3P
平均分子量: 195.2 g/mol
単同位体質量: 195.10243043

名称と識別子

優先名称: Diethyl (3-aminopropyl)phosphonate
IUPAC: 3-diethoxyphosphorylpropan-1-amine
現地名: (3-アミノプロピル)ホスホン酸ジエチル
英語名: diethyl (3-aminopropyl)phosphonate
分子式: C7H18NO3P
分子量: 195.2

名称と別名

Diethyl (3-aminopropyl)phosphonate4402-24-8EINECS 224-535-6DTXSID80196016RefChem:133369DTXCID90118507224-535-63-diethoxyphosphorylpropan-1-amineMFCD11110596diethyl 3-aminopropylphosphonate(3-Aminopropyl)phosphonic acid diethyl esterstarbld0019539

名称をさらに表示

3-アミノプロピルホスホン酸ジエチル(3-アミノプロピル)ホスホン酸ジエチルジエチル (3-アミノプロピル)ホスホナートDiethyl (3-aminopropyl)phosphonate 95 %3-Aminopropylphosphonic acid diethyl esterPhosphonic acid, P-(3-aminopropyl)-, diethyl ester

Phosphonic acid, (3-aminopropyl)-, diethyl esterdiethyl(aminopropyl)phosphonateSCHEMBL4914883-DiethoxyphosphorylpropylamineCHEMBL158336AKOS006228886AS-62042Diethyl (3-aminopropyl)phosphonate, 97%

データベース識別子

CAS: 4402-24-8
PubChem CID: 78113
DTXSID: DTXSID80196016
ChEMBL: CHEMBL158336
EC Number: 224-535-6
Nikkaji: J205.780H

物性

構造計算による物性

XLogP: -0.4
極性表面積: 61.6 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 7
重原子数: 12
形式電荷: 0
複雑度: 142

物理化学的性質

沸点: 114 · 114-116 °C(Press: 1.5 Torr)
比重(密度): 1.053 · 1.053
酸解離定数(Pka): 9.67 · 9.67±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Corr. 1B (100%)

安全データ

hazard_class: 8

化学と産業

応用分野

使用Diethyl (3-aminopropyl)phosphonate is used in the preparation of tert-Butyl (2-((diethoxyphosphoryl)propyl)amino)-3,4-dioxocyclobut-1- en-1-yl)carbamate by reacting with tert-butyl (2-ethoxy-3,4-dioxocyclobut-1-en-1-yl)carbamate.