CAS 34580-14-8|fumaric acid; ketotifen|(2E)-but-2-enedioic acid; 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3(7),4,11,13-pentaen-8-one|Ketotifen fumarate|Zaditor|Ke...

基本信息

化学结构

分子式

C₂₃H₂₃NO₅S

分子量

425.49742

精确质量

425.12969384

电荷

InChI

InChI=1S/C19H19NOS.C4H4O4/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19;5-3(6)1-2-4(7)8/h2-5,8,11H,6-7,9-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

InChIKey

YNQQEYBLVYAWNX-WLHGVMLRSA-N

Canonic Smiles

CN1CCC(=C2c3ccccc3CC(=O)c3c2ccs3)CC1.OC(=O)/C=C/C(=O)O

Isomeric Smiles

c12C(=O)Cc3c(C(=C4CCN(CC4)C)c1ccs2)cccc3.C(=O)(/C=C/C(=O)O)O

计算属性

JChem

Acid pKa

12.299357

质子受体

质子供体

LogD (pH = 5.5)

1.6982583

LogD (pH = 7.4)

3.1556277

Log P

3.3478694

摩尔折射率

101.734

极化性

35.112392

极化表面积

20.31

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

(2E)-but-2-enedioic acid; 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3(7),4,11,13-pentaen-8-one (2E)-but-2-enedioic acid; 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.0³,⁷]tetradeca-1(14),3(7),4,10,12-pentaen-8-one (2E)-but-2-enedioic acid; 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.0³,⁷]tetradeca-1(10),3(7),4,11,13-pentaen-8-one 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3(7),4,11,13-pentaen-8-one; but-2-enedioic acid

别名

Ketotifen fumarateZaditorKetotifen fumarate saltKetotifen Hydrogen FumarateTotifen4,9-Dihydro-4-(1-methyl-4-piperidinylidene)-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one (2E)-2-ButenedioateZastenZaditenKETOTIFEN

IUPAC传统名

fumaric acid; ketotifen butenedioic acid; ketotifen

名称和标识

数据登录号

CAS号

PubChem CID

EC号

PubChem SID

MDL号

数据登录号

化合物性质

产品相关信息

成盐信息

fumarate

质检报告

下载链接

药理学性质

作用靶点

histamine

相关基因信息

human ... HRH1(3269), PDE7B(27115)

理化性质

溶解度

Methanol

DMSO

外观

Off-White Solid

熔点

188-190°C (dec.)

化合物性质

分子相关蛋白质

暂无数据

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分子图谱

暂无数据

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描述信息

Selleck Chemicals

S2024

Biological Activity:
Ketotifen fumarate (Zaditor) is a fumarate acid salt of ketotifen which is a H1-antihistamine and mast cell stabilizer. In its ophthalmic form, ketotifen fumarate is used to treat allergic conjunctivitis, or the itchy red eyes caused by allergies. In its oral form, Ketotifen fumarate (Zaditor) is used to inhibit asthma attacks. Side effects of ketotifen fumarate include drowsiness, weight gain, dry mouth, irritability, and increased nosebleeds. [1]References on Ketotifen fumarate (Zaditor)[1] http://en.wikipedia.org/wiki/Ketotifen, ,

MP Biomedicals

02155155

Fumarate Salt An H1 Histamine receptor antagonist that inhibits the anaphylactic release of histamine.

Sigma Aldrich

K2628

Biochem/physiol Actions
H1 histamine receptor antagonist.

TRC

K315100

Ketotifen is used as an antiasthmatic. Ketotifen is an antiallergic agent.

描述信息

参考文献

PubChem文献