アミノメチレンマロン酸ジエチル

Diethyl (aminomethylidene)propanedioate

HCID 226751CAS 6296-99-7

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOC(=O)C(=CN)C(=O)OCC
InChIKey: WDTWMEZMHUEZKH-UHFFFAOYSA-N
分子式: C8H13NO4
平均分子量: 187.19 g/mol
単同位体質量: 187.0844579

名称と識別子

優先名称: Diethyl (aminomethylidene)propanedioate
IUPAC: diethyl 2-(aminomethylidene)propanedioate
現地名: アミノメチレンマロン酸ジエチル
英語名: Diethyl aminomethylenemalonate
分子式: C8H13NO4
分子量: 187.19

名称と別名

6296-99-7DTXSID80280580Diethyl (aminomethylidene)propanedioateRefChem:1083468DTXCID80231734DIETHYL AMINOMETHYLENEMALONATEdiethyl 2-(aminomethylene)malonateDiethylaminomethylenemalonatediethyl 2-(aminomethylidene)propanedioateMFCD01075695diethyl 2-(aminomethylene)propanedioatediethyl amino-methylenemalonate

名称をさらに表示

アミノメチレンマロン酸ジエチルアミノメチレンマロン酸ジエチル, 98%1,3-ジエチル 2-(アミノメチリデン)プロパンジオアート2-(アミノメチレン)マロン酸ジエチルDIETHYL AMINOMETHYLENEETHYL 3-AMINO-2-CARBETHOXY 2-PROPENOATEAminomethylenemalonic acid diethyl esterdiethyl 2-(azanylmethylidene)propanedioate1,3-Diethyl 2-(aminomethylene)propanedioate2-(aminomethylene)malonic acid diethyl ester1,3,7-trimethyl-8-(1-piperidinyl)purine-2,6-dione

BCP33376Propanedioic acid, (aminomethylene)-, diethyl ester(Amino-methylene)malonic acid, diethyl esterFT-0624831SCHEMBL1543791SCHEMBL10973421diethyl2-(aminomethylene)malonateWDTWMEZMHUEZKH-UHFFFAOYSA-N

データベース識別子

CAS: 6296-99-7
PubChem CID: 226751
DTXSID: DTXSID80280580
EC Number: 680-949-0
Nikkaji: J2.258.709I

物性

構造計算による物性

XLogP: 1
極性表面積: 78.6 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 6
重原子数: 13
形式電荷: 0
複雑度: 202

物理化学的性質

融点: 56 · 56-59°C
沸点: 114 °C · 114°C 1mm
比重(密度): 1.136 · 1.136±0.06 g/cm3(Predicted)
闪点: 114 °C/1mm · 114°C/1mm
貯蔵温度: 2 · 2-8°C(protect from light)
酸解離定数(Pka): 2.51 · 2.51±0.70(Predicted)
BRN: 1708651 · 1708651
InChI: InChI=1S/C8H13NO4/c1-3-12-7(10)6(5-9)8(11)13-4-2/h5H,3-4,9H2,1-2H3
InChIKey: WDTWMEZMHUEZKH-UHFFFAOYSA-N
SMILES: C(OCC)(=O)/C(=C/N)/C(OCC)=O

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, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.