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Ketanserin

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Name

Ketanserin

EINECS 277-680-2
CAS No. 74050-98-9 Density 1.281 g/cm3
Solubility DMF: 10 mg/mL, clear, colorless Melting Point 227-235 °C
Formula C22H22FN3O3 Boiling Point
Molecular Weight 395.43 Flash Point
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 74050-98-9 (Ketanserin) Hazard Symbols
Synonyms

Ketanserine [INN-French];3-[2-[4-(4-fluorobenzoyl)-1-piperidyl]ethyl]-1H-quinazoline-2,4-dione;Ketanserinum [INN-Latin];R 41468;Ketanserin (USAN);Ketanserina [INN-Spanish];2,4(1H,3H)-Quinazolinedione, 3-(2-(4-(4-fluorobenzoyl)-1-piperidinyl)ethyl)-;R 41,468;Ketanserin [USAN:BAN:INN];3-(2-(4-(p-Fluorobenzoyl)piperidino)ethyl)-2,4-(1H,3H)-quinazolinedione;

 

Ketanserin History

Ketanserin (74050-98-9) was discovered at Janssen Pharmaceutica in 1980.

Ketanserin Standards and Recommendations

Loss on drying: ≤0.5% 0.3%
Assay: ≥97.0% 98.1%

Ketanserin Specification

The IUPAC name of Ketanserin is 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione. With the CAS registry number 74050-98-9, it is also named as 2,4(1H,3H)-Quinazolinedione, 3-(2-(4-(4-fluorobenzoyl)-1-piperidinyl)ethyl)-. The classification codes are Antihypertensive agents; Cardiovascular Agents; Hematologic Agents; Neurotransmitter Agents; Platelet aggregation inhibitors; Serotonin Agents; Serotonin antagonist; Serotonin antagonists. It is white to light yellow crystalline powder.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.36; (4)ACD/LogD (pH 7.4): 3.046; (5)ACD/BCF (pH 5.5): 1.891; (6)ACD/BCF (pH 7.4): 91.702; (7)ACD/KOC (pH 5.5): 13.047; (8)ACD/KOC (pH 7.4): 632.69; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.593; (13)Molar Refractivity: 104.594 cm3; (14)Molar Volume: 308.689 cm3; (15)Polarizability: 41.464×10-24 cm3; (16)Surface Tension: 49.583 dyne/cm; (17)Rotatable Bond Count: 5; (18)Tautomer Count: 10; (19)Exact Mass: 395.16452; (20)MonoIsotopic Mass: 395.16452; (21)Topological Polar Surface Area: 69.7; (22)Heavy Atom Count: 29.

Uses of Ketanserin: It is drug with affinity for multiple GPCR receptors. It has been used to reverse hypertension caused by protamine (which in turn was administered to reverse the effects of heparin overdose). It also has been used in cardiac surgery. With tritium (3H) radioactively labeled Ketanserin is used as a radioligand for the serotonin 5-HT2A receptor, e.g. in receptor binding assays and autoradiography. Additionally, the drug is effective in lowering blood pressure in essential hypertension. It also inhibits platelet aggregation.

People can use the following data to convert to the molecule structure.
1. SMILES:c1ccc2c(c1)c(=O)n(c(=O)[nH]2)CCN3CCC(CC3)C(=O)c4ccc(cc4)F
2. InChI:InChI=1/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)

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