硫代吗啉-3-羧酸乙酯

Ethyl thiomorpholine-3-carboxylate

HCID 13604869CAS 58729-31-0

子结构检索查找相似结构

基本信息

标准SMILES: CCOC(=O)C1CSCCN1
InChIKey: PGSDSYPPZAPZCW-UHFFFAOYSA-N
分子式: C7H13NO2S
平均分子量: 175.25 g/mol
单同位素质量: 175.06669966

名称与标识

首选名称: Ethyl thiomorpholine-3-carboxylate
IUPAC: ethyl thiomorpholine-3-carboxylate
中文名: 硫代吗啉-3-羧酸乙酯
英文名: ETHYL THIOMORPHOLINE-3-CARBOXYLATE
分子式: C7H13NO2S
分子量: 175.25

名称与别名

ethyl thiomorpholine-3-carboxylate58729-31-0DTXSID40544837RefChem:345014DTXCID30495622Thiomorpholine-3-carboxylic acid ethyl esterMFCD001079673-thiomorpholinecarboxylic acid ethyl esterETHYLTHIOMORPHOLINE-3-CARBOXYLATE3-carbethoxythiomorpholineSCHEMBL709367SCHEMBL4917503

展开更多名称

3-硫代吗啉羧酸乙酯硫代吗啉-3-羧酸乙酯乙基硫代吗啉-3-羧酸酯乙基硫代吗啉-3 - 羧酸乙酯ETHY THIOMORPHOLINE-3- CARBOXYLATEEthyl thiomorpholine-3-carboxylate 97%Thiomorpholine-3-carboxylic acid ethyl eater(+/-)-PERHYDRO-1, 4-THIAZINE-3-CARBOXYLIC ACID ETHYL ESTERThiomorpholine-3-carboxylic acid ethyl ester, CAS 58729-31-03-(Ethoxycarbonyl)thiomorpholine, 3-(Ethoxycarbonyl)-1,4-thiazinane

Ethyl 3-thiomorpholinecarboxylatePGSDSYPPZAPZCW-UHFFFAOYSA-NSBB089077AKOS006228364AB03439AS-38500SY011974ethyl 1,4-thiazaperhydroine-3-carboxylate

数据库标识

CAS: 58729-31-0
PubChem CID: 13604869
DTXSID: DTXSID40544837
EC Number: 676-099-5

性质

结构计算性质

XLogP: 0.5
极性表面积: 63.6 Å²
氢键供体: 1
氢键受体: 4
可旋转键: 3
重原子: 11
形式电荷: 0
复杂度: 140

物理化学性质

熔点: 118 °C · 118 °C
沸点: 114 · 114-118℃ (7-8 Torr)
密度: 1.122 · 1.122±0.06 g/cm3(Predicted)
储存条件: 2 · 2-8°C
酸度系数(pKa): 7.26 · 7.26±0.40(Predicted)
CAS 数据库: 58729 · 58729-31-0(CAS DataBase Reference)

安全与法规

GHS分类

GHS Classification · 4 条

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.