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Ketotifen

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Name

Ketotifen

EINECS 252-099-7
CAS No. 34580-13-7 Density 1.236 g/cm3
Solubility Melting Point 152-153 °C
Formula C19H19NOS Boiling Point 488.9 °C at 760 mmHg
Molecular Weight 309.43 Flash Point 249.5 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 34580-13-7 (Ketotifen) Hazard Symbols
Synonyms

HC 20-511;10H-Benzo[4, 5]cyclohepta[1, 2-b]thiophen-10-one, 4, 9-dihydro-4-(1-methyl-4-piperidinylidene)-;

 

Ketotifen Specification

The Ketotifen, with the CAS registry number of 34580-13-7, is also known as 10H-Benzo[4, 5]cyclohepta[1, 2-b]thiophen-10-one, 4, 9-dihydro-4-(1-methyl-4-piperidinylidene)- and 10H-Benzo(4, 5)cyclohepta(1, 2-b)thiophen-10-one, 4, 9-dihydro-4-(1-methyl-4-piper). It belongs to the product category of API's. Its EINECS registry number is 252-099-7. This chemical's molecular formula is C19H19NOS and molecular weight is 309.43. What's more, its systematic name is called 4-(1-Methylpiperidin-4-ylidene)-4, 9-dihydro-10H-benzo[4, 5]cyclohepta[1, 2-b]thiophen-10-one. This chemical's classification codes are Anti-allergic agents; Antipruritics; Dermatologic Agents; Drug / Therapeutic Agent; Histamine Agents; Histamine Antagonists; Histamine H1 antagonists; Neurotransmitter Agents.

Physical properties about Ketotifen are: (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)Index of Refraction: 1.643; (14)Molar Refractivity: 90.5 cm3; (15)Molar Volume: 250.2 cm3; (16)Polarizability: 35.87×10-24 cm3; (17)Surface Tension: 52 dyne/cm; (18)Density: 1.236 g/cm3; (19)Flash Point: 249.5 °C; (20)Enthalpy of Vaporization: 75.51 kJ/mol; (21)Boiling Point: 488.9 °C at 760 mmHg; (22)Vapour Pressure: 1.05E-09 mmHg at 25 °C; (23)Melting Point: 152-153 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C3c1sccc1C(\c2c(cccc2)C3)=C4/CCN(C)CC4
(2) InChI: InChI=1/C19H19NOS/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/h2-5,8,11H,6-7,9-10,12H2,1H3
(3) InChIKey: ZCVMWBYGMWKGHF-UHFFFAOYAW

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 108mg/kg (108mg/kg)   Journal of Medicinal Chemistry. Vol. 30, Pg. 13, 1987.
mouse LD50 oral 179mg/kg (179mg/kg)   Journal of Medicinal Chemistry. Vol. 30, Pg. 13, 1987.

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