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Ketanserin tartrate

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Name

Ketanserin tartrate

EINECS 281-062-8
CAS No. 83846-83-7 Density
Solubility Ethanol: 3.3mg/mL Melting Point
Formula C26H28FN3O9 Boiling Point 780.4 °C at 760 mmHg
Molecular Weight 545.51 Flash Point 425.8 °C
Transport Information white solid Appearance UN 2811 6.1/PG 3
Safety 22-36/37/39-45 Risk Codes 25
Molecular Structure Molecular Structure of 83846-83-7 (Ketanserin tartrate) Hazard Symbols ToxicT
Synonyms

Ketanserin tartrate hydrate;KJK 945;Prestwick_738;2,4(1H,3H)-Quinazolinedione,3-[2-[4-(4- fluorobenzoyl)-1-piperidinyl]ethyl]-,(2R,3R)- 2,3-dihydroxybutanedioate (1:1);2,3-dihydroxybutanedioic acid; 3-[2-[4-(4-fluorobenzoyl)-1-piperidyl]ethyl]-1H-quinazoline-2,4-dione; hydrate;

 

Ketanserin tartrate Specification

The IUPAC name of Ketanserin tartrate is 2,3-dihydroxybutanedioic acid; 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione. With the CAS registry number 83846-83-7, it is also named as 3-(2-(4-(p-Fluorobenzoyl)-1-piperidinyl)ethyl)-2,4(1H,3H)-quinazolinedione L-tartrate. The product's categories are Serotonin Receptor; Serotonin, and the other registry number is 84001-70-7. Besides, it is white solid, which should be stored at 2-8 °C. In addition, its molecular formula is C26H28FN3O9 and molecular weight is 545.51.

The other characteristics of Ketanserin tartrate can be summarized as: (1)EINECS: 281-062-8; (2)ACD/LogP: 3.21; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 1.13; (5)ACD/LogD (pH 7.4): 2.78; (6)ACD/BCF (pH 5.5): 1.35; (7)ACD/BCF (pH 7.4): 60.85; (8)ACD/KOC (pH 5.5): 11.04; (9)ACD/KOC (pH 7.4): 499.32; (10)#H bond acceptors: 6; (11)#H bond donors: 1; (12)#Freely Rotating Bonds: 5; (13)Polar Surface Area: 60.93 Å2; (14)Flash Point: 425.8 °C; (15)Solubility: Ethanol: 3.3mg/mL; (16)Enthalpy of Vaporization: 119.12 kJ/mol; (17)Boiling Point: 780.4 °C at 760 mmHg; (18)Vapour Pressure: 1.21E-25 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it is toxic if swallowed. Please do not breathe dust. And you should wear suitable protective clothing, gloves and eye/face protection. Moreover, in  case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O)C(O)C(O)C(=O)O.Fc1ccc(cc1)C(=O)C4CCN(CCN3C(=O)c2ccccc2NC3=O)CC4
(2)InChI: InChI=1/C22H22FN3O3.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h1-8,16H,9-14H2,(H,24,29);1-2,5-6H,(H,7,8)(H,9,10)
(3)InChIKey: KMTLTEVOQLMYRS-UHFFFAOYAN

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 intravenous 26700ug/kg (26.7mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: TREMOR
Kiso to Rinsho. Clinical Report. Vol. 22, Pg. 1215, 1988.
dog LD50 oral 570mg/kg (570mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: TREMOR
Kiso to Rinsho. Clinical Report. Vol. 22, Pg. 1215, 1988.
mouse LD50 intraperitoneal 71500ug/kg (71.5mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION
Kiso to Rinsho. Clinical Report. Vol. 22, Pg. 1215, 1988.
mouse LD50 intravenous 37100ug/kg (37.1mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION
Kiso to Rinsho. Clinical Report. Vol. 22, Pg. 1215, 1988.
mouse LD50 oral 164mg/kg (164mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION
Kiso to Rinsho. Clinical Report. Vol. 22, Pg. 1215, 1988.
mouse LD50 subcutaneous 150mg/kg (150mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION
Kiso to Rinsho. Clinical Report. Vol. 22, Pg. 1215, 1988.
rat LD50 intraperitoneal 204mg/kg (204mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Kiso to Rinsho. Clinical Report. Vol. 22, Pg. 1215, 1988.
rat LD50 intravenous 41100ug/kg (41.1mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Kiso to Rinsho. Clinical Report. Vol. 22, Pg. 1215, 1988.
rat LD50 oral 129mg/kg (129mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Kiso to Rinsho. Clinical Report. Vol. 22, Pg. 1215, 1988.
rat LD50 subcutaneous 348mg/kg (348mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Kiso to Rinsho. Clinical Report. Vol. 22, Pg. 1215, 1988.
women TDLo oral 64mg/kg (64mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

SENSE ORGANS AND SPECIAL SENSES: MIOSIS (PUPILLARY CONSTRICTION): EYE
Postgraduate Medical Journal. Vol. 67, Pg. 857, 1991.

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