基本情報
- 標準SMILES
COC(CN)OC- InChIKey
QKWWDTYDYOFRJL-UHFFFAOYSA-N- 分子式
- C4H11NO2
- 平均分子量
- 105.14 g/mol
- 単同位体質量
- 105.07897859
名称と識別子
- 優先名称
- Aminoacetaldehyde dimethyl acetal
- IUPAC
- 2,2-dimethoxyethanamine
- 現地名
- アミノアセトアルデヒドジメチルアセタール
- 英語名
- Aminoacetaldehyde dimethyl acetal
- 分子式
- C4H11NO2
- 分子量
- 105.14
名称と別名
名称をさらに表示
データベース識別子
- CAS
22483-09-6- PubChem CID
- 89728
- DTXSID
DTXSID7066803- UNII
- XF4JYB7VV5
- EC Number
- 245-026-5
- Nikkaji
- J26.136J
物性
構造計算による物性
- XLogP
- -0.8
- 極性表面積
- 44.5 Ų
- 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
- 3
- 重原子数
- 7
- 形式電荷
- 0
- 複雑度
- 36.7
実験および物理化学的性質
物理化学的性質
- 融点
- -78 °C · -78°C
- 沸点
- 135 · 135-139 °C/95 mmHg (lit.)
- 比重(密度)
- 0.965 g/mL · 0.965 g/mL at 25 °C (lit.)
- 屈折率
- 20 · n20/D 1.417(lit.)
- 闪点
- 128 °F · 128 °F
- 貯蔵温度
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- 溶解性
- soluble in Chloroform, Methanol
- 酸解離定数(Pka)
- 6.95 · 6.95±0.10(Predicted)
- 外見
- 液体
- 色
- 無色透明~淡黄色
- 水溶解度
- 混和性
- BRN
- 741868 · 741868
- InChI
- 1S/C4H11NO2/c1-6-4(3-5)7-2/h4H,3,5H2,1-2H3
- InChIKey
- QKWWDTYDYOFRJL-UHFFFAOYSA-N
- SMILES
- COC(CN)OC
- CAS データベース
- 22483 · 22483-09-6(CAS DataBase Reference)
- NISTの化学物質情報
- Aminoacetaldehyde dimethyl acetal(22483-09-6)
- EPAの化学物質情報
- 2 · Ethanamine, 2,2-dimethoxy- (22483-09-6)
化学的性質
化学的特性clear colorless to pale yellow liquid
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 1.4% (1 of 69) of reports.
Danger
H226 (98.6%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 69 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Ethanamine, 2,2-dimethoxy-
Status: Active Update: 04-03-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/21032
Aminoacetaldehyde dimethyl acetal: Does not have an individual approval but may be used under an appropriate group standard
安全と保護具
Protective Action Criteria (PAC)
12 [mg/m3]
130 [mg/m3]
790 [mg/m3]
安全データ
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 1993 3/PG 3
- hs_code
- 29225000
- risk_code
- 10-34-36/37/38
- 消防法
- 危-4-2-III
- hazard_code
- C,F,Xi
- hazard_note
- Flammable/Corrosive
- safety_code
- 26-36/37/39-45-16-36
- hazard_class
- 3
- packing_group
- III
- Hazard Classifications
- Flam. Liq. 3Skin Corr. 1B
- ストレージクラス
- 3 - Flammable liquids
化学と産業
用途と製造
応用分野
用途試験研究用、医薬中間体。
説明Aminoacetaldehyde dimethyl acetal, also known as 2,2-dimethoxy-ethylamine, is a critical intermediate in the synthesis of ivabradine hydrochloride, proline analogs, praziquantel, and other raw materials. The existing process for producing aminoacetal dimethyl acetate uses vinyl acetate as the starting material, and the target product is synthesized through bromination, Gabriel synthesis, and hydrazinolysis.
使用Amino acetaldehyde dimethyl was used in preparation of chitosan- dendrimer hybrids having various functional groups such as carboxyl, ester and poly(ethylene glycol). It was used in an synthesis of a bicyclic proline analog from L-ascorbic acid and in 3-component reaction catalyzed by MgClO4 leading to α-aminophosphonates.
一般的な説明Aminoacetaldehyde dimethyl acetal reacts with sulfone, followed by hydrolysis and reductive amination by adding desired piperazine derivative to yield piperazine derivatives of 2-furanyl[1,2,4]triazolo[1,5-a][1,3,5]triazine.
調製方法
純化方法Dry the acetal over KOH pellets and distil it through a 30cm vacuum jacketed Vigreux column (p 11). [Lawson J Am Chem Soc 75 3398 1953, Erickson et al. J Am Chem Soc 77 6640 1955, Beilstein 4 IV 1918.]
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