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Ketotifen fumarate

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Name

Ketotifen fumarate

EINECS 252-100-0
CAS No. 34580-14-8 Density 0.968g/mLat 25°C(lit.)
Solubility Melting Point -43°C
Formula C23H23NO5S Boiling Point 488.9 °C at 760 mmHg
Molecular Weight 425.53 Flash Point 249.5 °C
Transport Information Appearance White to brownish-yellow, fine, crystalline powder
Safety 36-45-36/37/39-26 Risk Codes 22-36/37/38-23/24/25
Molecular Structure Molecular Structure of 34580-14-8 (Ketotifen fumarate) Hazard Symbols HarmfulXn, ToxicT
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);

 

Ketotifen fumarate Specification

The Ketotifen fumarate, with the CAS registry number 34580-14-8 and EINECS registry number 252-100-0, has the systematic name of 4-(1-methylpiperidin-4-ylidene)-4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one (2E)-but-2-enedioate. It belongs to the following product categories: Antagonists; Histaminergics; Neurotransmitters; Histamine receptor. And the molecular formula of the chemical is C23H23NO5S. What's more, it is a cycloheptathiophene blocker of histamine H1 receptors and release of inflammatory mediators. Besides, it has been proposed for the treatment of asthma, rhinitis, skin allergies, and anaphylaxis.

The physical properties of Ketotifen fumarate are as followings: (1)ACD/LogP: 4.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.92; (4)ACD/LogD (pH 7.4): 3.28; (5)ACD/BCF (pH 5.5): 3.32; (6)ACD/BCF (pH 7.4): 75.95; (7)ACD/KOC (pH 5.5): 11.9; (8)ACD/KOC (pH 7.4): 271.93; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 48.55 Å2; (13)Flash Point: 249.5 °C; (14)Enthalpy of Vaporization: 75.51 kJ/mol; (15)Boiling Point: 488.9 °C at 760 mmHg; (16)Vapour Pressure: 1.05E-09 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also toxic by inhalation, in contact with skin and if swallowed.  What's more, it is harmful if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection; In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible). 

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)\C=C\C(=O)O.O=C3c1sccc1C(\c2c(cccc2)C3)=C4/CCN(C)CC4
(2)InChI: InChI=1/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+
(3)InChIKey: YNQQEYBLVYAWNX-WLHGVMLRBL

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