Basic information
- Name:
Ketanserin
- CAS No.:
74050-98-9
- Molecular Structure:
- Formula:
- C22H22FN3O3
- Molecular Weight:
- 395.43
- 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;
- EINECS:
- 277-680-2
- Density:
- 1.281 g/cm3
- Melting Point:
- 227-235 °C
- Solubility:
- DMF: 10 mg/mL, clear, colorless
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History
Standards and Recommendations
Assay: ≥97.0% 98.1%
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)