CAS 109-78-4|3-hydroxypropanenitrile|3-Hydroxypropionitrile|3-羟基丙腈|2-氰乙醇|氰化乙醇|ethylene cyanohydrin|3-羟丙腈|ETHYLENECYANOHYDRIN|3-Hydroxypropanenitrile|2-Cyanoethan-1-ol|3-Hydroxypropioni...

基本信息

化学结构

分子式

C₃H₅NO

分子量

71.0779

精确质量

71.03711379

电荷

InChI

InChI=1S/C3H5NO/c4-2-1-3-5/h5H,1,3H2

InChIKey

WSGYTJNNHPZFKR-UHFFFAOYSA-N

Canonic Smiles

OCCC#N

Isomeric Smiles

OCCC#N

计算属性

JChem

Acid pKa

15.1908455

质子受体

质子供体

LogD (pH = 5.5)

-0.7456322

LogD (pH = 7.4)

-0.7456322

Log P

-0.7456322

摩尔折射率

18.0246

极化性

6.7570677

极化表面积

44.02

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

IUPAC标准名

3-hydroxypropanenitrile

别名

3-Hydroxypropionitrile3-羟基丙腈2-氰乙醇氰化乙醇3-羟丙腈ETHYLENECYANOHYDRIN3-Hydroxypropanenitrile2-Cyanoethan-1-ol3-HydroxypropionitrileHydracrylonitrileEthylene cyanohydrin2-Cyanoethanol2-Hydroxycyanoethane3-Hydroxypropionitrile2-Cyanoethyl AlcoholGlycol Canohydrin2-Hydroxyethyl CyanideNSC 25982-CYANOETHANOL

IUPAC传统名

ethylene cyanohydrin

名称和标识

数据登录号

EC号

203-704-8

CAS号

109-78-4

PubChem SID

2484694616207431424854166

Beilstein号

MDL号

PubChem CID

默克索引号

数据登录号

化合物性质

分子相关蛋白质

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分子图谱

暂无数据

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描述信息

MP Biomedicals

02154998

(Hydracrylonitrile; 3-Hydroxypropionitrile) Purity: >99% 1 ml = approx. 1.04 g

05215859

MP Biomedicals Rare Chemical collection

Sigma Aldrich

236357

包装
50 g in glass bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

109924

包装
1 kg in glass bottle
5, 250 g in glass bottle

描述信息

参考文献

PubChem文献

数据源提供

• Protection of carboxylic acids as 2-cyanoethyl esters can be accomplished by DCC-DMAP coupling. The esters can be cleaved with TBAF in DMF-THF: Chem. Pharm. Bull., 42, 147 (1994), or Na₂S in methanol: Chem. Pharm. Bull., 42, 1579 (1994).

• Precursor of 2-cyanoethyl 2,2,2-trichloroethyl phosphorochloridate, a reagent for the phosphorylation of nucleosides: Synthesis, 831 (1980); see 2,2,2-Trichloroethanol, L08163.

• Can also be used to protect the phosphate group, by condensation with 2,4,6-Triisopropylbenzenesulfonyl chloride, A11458: Chem. Pharm. Bull.,25, 2844 (1977), or DCC: J. Am. Chem. Soc., 83, 159 (1961). Cleavage can be effected with an amine: Tetrahedron Lett., 23, 5119 (1982), ammonia: J. Org. Chem., 59, 2482 (1994); Tetrahedron Lett., 35, 4311 (1994), or TBAF: Tetrahedron Lett., 1255 (1976).

参考文献

生物活性

PubChem BioAssay

生物活性

名称和标识

IUPAC标准名

3-hydroxypropanenitrile

别名

IUPAC传统名

ethylene cyanohydrin

数据登录号

EC号

203-704-8

CAS号

109-78-4

PubChem SID

2484694616207431424854166

Beilstein号

MDL号

PubChem CID

默克索引号

描述信息

(Hydracrylonitrile; 3-Hydroxypropionitrile) Purity: >99% 1 ml = approx. 1.04 g

05215859

MP Biomedicals Rare Chemical collection

Sigma Aldrich

236357

包装
50 g in glass bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

109924

包装
1 kg in glass bottle
5, 250 g in glass bottle

参考文献

PubChem文献

数据源提供

• Precursor of 2-cyanoethyl 2,2,2-trichloroethyl phosphorochloridate, a reagent for the phosphorylation of nucleosides: Synthesis, 831 (1980); see 2,2,2-Trichloroethanol, L08163.

生物活性

PubChem BioAssay

化合物性质

化合物信息

ID:87198