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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
PSA 75.17000 LogP 2.36170
Solubility DMF: 10 mg/mL, clear, colorless Melting Point 227-235 °C
Formula C22H22FN3O3 Boiling Point N/A
Molecular Weight 395.433 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 74050-98-9 (Ketanserin) Hazard Symbols N/A
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;

Article Data 4

Ketanserin Synthetic route

56346-57-7

(4-fluorophenyl)-piperidin-4-ylmethanone

5081-87-8

3-(2-chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline

74050-98-9

ketanserine

Conditions
ConditionsYield
With sodium carbonate In butanone for 24h; Reflux;86%
56346-57-7

(4-fluorophenyl)-piperidin-4-ylmethanone

52727-44-3

2,3-dihydro-5H-oxazolo<2,3-b>quinazolin-5-one

74050-98-9

ketanserine

Conditions
ConditionsYield
In neat (no solvent) at 110℃;85%
In toluene for 40h; Reflux;80%
25519-78-2

4-(4-fluorobenzoyl)piperidine hydrochloride

108-10-1

4-methyl-2-pentanone

5081-87-8

3-(2-chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline

74050-98-9

ketanserine

Conditions
ConditionsYield
With sodium carbonate In water2,2 parts (27%)
1207-75-6

2,4-Dioxo-3-(2-hydroxyethyl)-1,2,3,4-tetrahydroquinazoline

74050-98-9

ketanserine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: thionyl chloride / chloroform / 4 h / Reflux
2: sodium carbonate / butanone / 24 h / Reflux
View Scheme
Multi-step reaction with 3 steps
1: thionyl chloride / 1,2-dichloro-ethane / 2 h / 20 - 80 °C
2: sodium carbonate / acetonitrile / 7 h / 85 °C
3: toluene / 40 h / Reflux
View Scheme
25519-78-2

4-(4-fluorobenzoyl)piperidine hydrochloride

74050-98-9

ketanserine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: sodium carbonate / methanol / 4 h / 20 °C
2: neat (no solvent) / 110 °C
View Scheme
Multi-step reaction with 2 steps
1: sodium carbonate / methanol / 4 h / 20 °C
2: sodium carbonate / butanone / 24 h / Reflux
View Scheme
87-25-2

2-ethoxycarbonylaniline

74050-98-9

ketanserine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: chloroform / 0.5 h / 50 °C
1.2: 4 h / 150 °C
2.1: sodium carbonate / butanone / 24 h / Reflux
View Scheme
Multi-step reaction with 4 steps
1: chloroform / 50 °C
2: chloroform / 4 h / 150 °C
3: thionyl chloride / chloroform / 4 h / Reflux
4: sodium carbonate / butanone / 24 h / Reflux
View Scheme
108890-73-9

ethyl (2-ethoxycarbonyl)phenylcarbamate

74050-98-9

ketanserine

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: chloroform / 4 h / 150 °C
2: thionyl chloride / chloroform / 4 h / Reflux
3: sodium carbonate / butanone / 24 h / Reflux
View Scheme
134-20-3

2-carbomethoxyaniline

74050-98-9

ketanserine

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: sodium carbonate / tetrahydrofuran; water / 12 h / -5 - 20 °C
2: 5,5-dimethyl-1,3-cyclohexadiene / 12 h / 140 °C
3: thionyl chloride / 1,2-dichloro-ethane / 2 h / 20 - 80 °C
4: sodium carbonate / acetonitrile / 7 h / 85 °C
5: toluene / 40 h / Reflux
View Scheme
83846-67-7

methyl 2-((ethoxycarbonyl)amino)benzoate

74050-98-9

ketanserine

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: 5,5-dimethyl-1,3-cyclohexadiene / 12 h / 140 °C
2: thionyl chloride / 1,2-dichloro-ethane / 2 h / 20 - 80 °C
3: sodium carbonate / acetonitrile / 7 h / 85 °C
4: toluene / 40 h / Reflux
View Scheme
74050-98-9

ketanserine

87-69-4

tartaric acid

83846-83-7, 97987-92-3, 121322-28-9, 129046-76-0

ketanserin tartrate

Conditions
ConditionsYield
In ethanol100%

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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