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Ketotifen fumarate(CAS No. 34580-14-8)

Ketotifen fumarate C23H23NO5S (cas 34580-14-8) Molecular Structure

34580-14-8 Structure

Identification and Related Records

【Name】
Ketotifen fumarate
【CAS Registry number】
34580-14-8
【Synonyms】
(2E)-But-2-endis?ure--4-(1-methylpiperidin-4-yliden)-4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-on(1:1)
4-(1-methylpiperidin-4-ylidene)-4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one (2E)-but-2-enedioate
4-(1-Methylpiperidin-4-ylidene)-4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one (2E)-but-2-enedioate (1:1)
【EINECS(EC#)】
252-100-0
【Molecular Formula】
C23H23NO5S (Products with the same molecular formula)
【Molecular Weight】
425.49742
【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
【Canonical SMILES】
CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1.C(=CC(=O)O)C(=O)O
【Isomers smiles】
CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1.C(=C/C(=O)O)\C(=O)O

Chemical and Physical Properties

【Appearance】
White or off-white crystalline powder
【Density】
1.236g/cm3
【Melting Point】
191--195℃
【Boiling Point】
488.9 °C at 760 mmHg
【Flash Point】
249.5 °C
【Water】
Soluble to 100 mM in DMSO
【Solubilities】
Soluble to 100 mM in DMSO
【Computed Properties】
Molecular Weight:425.49742 [g/mol]
Molecular Formula:C23H23NO5S
H-Bond Donor:2
H-Bond Acceptor:7
Rotatable Bond Count:2
Tautomer Count:7
Exact Mass:425.129694
MonoIsotopic Mass:425.129694
Topological Polar Surface Area:123
Heavy Atom Count:30
Formal Charge:0
Complexity:595
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:2

Safety and Handling

【Hazard Codes】
Xn:Harmful
【Risk Statements】
R22
【Safety Statements 】
S36

Biomedical Effects and Toxicity

【Biological Activity】
An H 1 receptor antagonist.
【Pharmacological Action】
- Agents that are used to treat allergic reactions. Most of these drugs act by preventing the release of inflammatory mediators or inhibiting the actions of released mediators on their target cells. (From AMA Drug Evaluations Annual, 1994, p475)
- Agents, usually topical, that relieve itching (pruritus).
- Drugs that selectively bind to but do not activate histamine H1 receptors, thereby blocking the actions of endogenous histamine. Included here are the classical antihistaminics that antagonize or prevent the action of histamine mainly in immediate hypersensitivity. They act in the bronchi, capillaries, and some other smooth muscles, and are used to prevent or allay motion sickness, seasonal rhinitis, and allergic dermatitis and to induce somnolence. The effects of blocking central nervous system H1 receptors are not as well understood.

Supplier Location

Top Suppliers

Diamond member Nanjing Bangnuo Biotechnology Co., Ltd.
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-25-52113793
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Business Type:Trading Company
Telephone:86-153-73023168
Diamond member Nanjing Bangnuo Biotechnology Co., Ltd
Country:ChinaChina
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Telephone:86-1732-7098554
Diamond member shijiazhuang guizheng trade co.,ltd
Country:ChinaChina
Business Type:Trading Company
Telephone:86-312-18103315327
Diamond member Hubei XinRunde Chemical Co., Ltd
Country:ChinaChina
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Telephone:86-27-83214668
Diamond member Hangzhou Dayangchem Co., Ltd.
Country:ChinaChina
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Telephone:86-571-88938639
Diamond member Wuhan Fortuna Chemical Co., Ltd.
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Telephone:0086-27-59207850
Diamond member AOPHARM
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Diamond member Hangzhou J&H Chemical Co., Ltd
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Telephone:86-571-87396430
Hui Chem Company Limited
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-21-60542966

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