CAS No.74050-98-9,Ketanserin Suppliers

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Basic Information

Molecular Structure:
CAS No.:	74050-98-9
Name:	Ketanserin
Article Data:	4

Formula:	C₂₂H₂₂FN₃O₃
Molecular Weight:	395.433
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
PSA:	75.17000
LogP:	2.36170

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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
With sodium carbonate In water	2,2 parts (27%)

...Expand

: 1207-75-6
2,4-Dioxo-3-(2-hydroxyethyl)-1,2,3,4-tetrahydroquinazoline

: 74050-98-9
ketanserine

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
In ethanol	100%

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History

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

Standards and Recommendations

Loss on drying: ≤0.5% 0.3%
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)