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Valproic Acid

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Name

Valproic Acid

EINECS 202-777-3
CAS No. 99-66-1 Density 0.926 g/cm3
PSA 37.30000 LogP 2.28740
Solubility slightly soluble in water Melting Point 120 - 130oC
Formula C8H16O2 Boiling Point 220 °C at 760 mmHg
Molecular Weight 144.214 Flash Point 116.6 °C
Transport Information UN 1230 3/PG 2 Appearance Colorless liquid
Safety 26-45-36/37-16 Risk Codes 22-36/37/38-39/23/24/25-23/24/25-11
Molecular Structure Molecular Structure of 99-66-1 (2-Propylpentanoic acid) Hazard Symbols HarmfulXn,ToxicT,FlammableF
Synonyms

Divalproex;Valericacid, 2-propyl- (6CI,7CI,8CI);2-Propylvaleric acid;4-Heptanecarboxylic acid;44089;Acetic acid, dipropyl-;DPA;Depakine;Depakine-chrono;Dipropylacetic acid;Ergenyl;Mylproin;NSC 93819;Stavzor;Valproic acid;n-Dipropylacetic acid;2-Propylpentanoic acid;

Article Data 55

Valproic Acid Synthetic route

33433-82-8, 98378-05-3, 119923-11-4

valproic acid calcium salt

99-66-1

valproic acid

Conditions
ConditionsYield
With hydrogenchloride In water98%

magnesium valproate

99-66-1

valproic acid

Conditions
ConditionsYield
With hydrogenchloride In water98%
1636-27-7

di-n-propylmalonic acid

99-66-1

valproic acid

Conditions
ConditionsYield
copper(I) oxide In acetonitrile at 90 - 100℃; for 12 - 15h; Product distribution / selectivity;97.7%
With poly-4-vinylpyridine In N,N-dimethyl-formamide for 0.05h; microwave irradiation;88%
at 180 - 200℃;
2430-27-5

valpromide

99-66-1

valproic acid

Conditions
ConditionsYield
With phthalic anhydride at 240 - 250℃; under 3040 Torr; for 0.75h; Hydrolysis;92%
With hydrogenchloride at 100℃; for 72h; Product distribution; various times of reaction, also various reagents and enzymes;54%
22632-59-3

methyl 2-propylvalerate

99-66-1

valproic acid

Conditions
ConditionsYield
With 2C33H37N*H2O7S2; water at 80℃; for 48h;92%
With 2C33H37N*H2O7S2; water at 60℃;80 %Spectr.

2-[(E)-prop-1-enyl]pent-2-enoic acid

99-66-1

valproic acid

Conditions
ConditionsYield
With palladium 10% on activated carbon; hydrogen In ethyl acetate at 20℃; for 23h;88%
13310-75-3

di-N-propyl acetonitrile

99-66-1

valproic acid

Conditions
ConditionsYield
With sodium perborate at 240℃; for 1h;82.5%
With benzene-1,2-dicarboxylic acid at 240℃; under 3040 Torr; for 1h;74%
With sodium hydroxide
106-95-6

allyl bromide

109-52-4

valeric acid

99-66-1

valproic acid

Conditions
ConditionsYield
Multistep reaction.;82%
71-23-8

propan-1-ol

624-24-8

methyl valerate

99-66-1

valproic acid

Conditions
ConditionsYield
Stage #1: propan-1-ol; methyl valerate With (NCOP)IrHCl; potassium tert-butylate at 60℃; for 12h; Glovebox; Schlenk technique; Sealed tube; Inert atmosphere;
Stage #2: With hydrogenchloride In water for 5h; Glovebox; Schlenk technique; Sealed tube; Inert atmosphere;
74%

2,3-epoxy-3-(1-propyl)-hexanenitrile

99-66-1

valproic acid

Conditions
ConditionsYield
With water; lithium bromide In N,N-dimethyl-formamide; acetonitrile at 91℃; for 48h;49%

Valproic Acid Specification

Valproic Acid, an acidic chemical compound, has found clinical use as an anticonvulsant and mood-stabilizing drug. With the CAS NO. 99-66-1, it is also called 2-Propylpentanoic acid; 2-n-Propylpentanoicacid; 2-n-Propylvalericacid; 2-Propylpentansαure; 2-Propylvaleriansαure; 2-propyl-valericaci; 44089. Valproic acid, 2-propylvaleric acid, is synthesized by the alkylation of cyanoacetic ester with two moles of propylbromide, to give dipropylcyanoacetic ester. Hydrolysis and decarboxylation of the carboethoxy group gives dipropylacetonitrile, which is hydrolyzed into valproic acid.

Physical properties about Valproic Acid are: (1)ACD/LogP: 2.579; (2)ACD/LogD (pH 5.5): 1.81; (3)ACD/LogD (pH 7.4): 0.02; (4)ACD/BCF (pH 5.5): 9.23; (5)ACD/BCF (pH 7.4): 1.00; (6)ACD/KOC (pH 5.5): 103.54; (7)ACD/KOC (pH 7.4): 1.68; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Index of Refraction: 1.435; (12)Molar Refractivity: 40.635 cm3; (13)Molar Volume: 155.592 cm3; (14)Polarizability: 16.109 10-24cm3; (15)Surface Tension: 31.8439998626709 dyne/cm; (16)Density: 0.927 g/cm3; (17)Flash Point: 116.564 °C; (18)Enthalpy of Vaporization: 50.287 kJ/mol; (19)Boiling Point: 219.999 °C at 760 mmHg; (20)Vapour Pressure: 0.0439999997615814 mmHg at 25°C

Uses of Valproic Acid: This medication is used to treat seizure disorders, mental/mood conditions (such as manic phase of bipolar disorder), and to prevent migraine headaches. It works by increasing the amount of a certain natural substance in the brain.

When you are using this chemical, please be cautious about it as the following:
1. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice;
2. In case of accident or if you feel unwell, seek medical advice immediately (show label where possible);
3. Wear suitable protective clothing and gloves;
4. Keep away from sources of ignition - No smoking;

You can still convert the following datas into molecular structure:
(1)InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10);
(2)InChIKey=NIJJYAXOARWZEE-UHFFFAOYSA-N;
(3)SmilesC(CCC)(CCC)C(O)=O;

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
child TDLo oral 375mg/kg (375mg/kg) CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP

LUNGS, THORAX, OR RESPIRATION: CYANOSIS

VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION
Critical Care Medicine. Vol. 21, Pg. 299, 1993.
child TDLo oral 412mg/kg (412mg/kg) LUNGS, THORAX, OR RESPIRATION: DYSPNEA

CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP

BEHAVIORAL: COMA
Journal of Analytical Toxicology. Vol. 20, Pg. 55, 1996.
child TDLo oral 10500mg/kg/30 (10500mg/kg) GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF ENDOCRINE PANCREAS

GASTROINTESTINAL: NAUSEA OR VOMITING
American Journal of Diseases of Children. Vol. 138, Pg. 912, 1984.
child TDLo unreported 1800mg/kg/60D (1800mg/kg) GASTROINTESTINAL: NAUSEA OR VOMITING

GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF ENDOCRINE PANCREAS
Lancet. Vol. 1, Pg. 1196, 1980.
guinea pig LD50 oral 824mg/kg (824mg/kg)   "Pharmacodynamie de l'Acide Dipropylacetique Vol. -, Pg. 39, 1968.
human TDLo oral 13333ug/kg/D- (13.333mg/kg) BEHAVIORAL: SLEEP New England Journal of Medicine. Vol. 301, Pg. 435, 1979.
man LDLo oral 736mg/kg (736mg/kg) LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA

BRAIN AND COVERINGS: OTHER DEGENERATIVE CHANGES
Journal of Analytical Toxicology. Vol. 22, Pg. 537, 1998.
man TDLo oral 21mg/kg/2D-I (21mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Neurology. Vol. 37, Pg. 886, 1987.
man TDLo oral 429mg/kg (429mg/kg) BEHAVIORAL: COMA Journal of Toxicology, Clinical Toxicology. Vol. 38, Pg. 219, 2000.
mouse LD50 intraperitoneal 470mg/kg (470mg/kg)   Chimica Therapeutica. Vol. 3, Pg. 430, 1968.
mouse LD50 oral 1098mg/kg (1098mg/kg)   European Patent Application. Vol. #78785,
mouse LD50 subcutaneous 860mg/kg (860mg/kg)   "Pharmacodynamie de l'Acide Dipropylacetique Vol. -, Pg. 38, 1968.
rabbit LD50 intraperitoneal 1200mg/kg (1200mg/kg)   "Pharmacodynamie de l'Acide Dipropylacetique Vol. -, Pg. 39, 1968.
rat LD50 oral 670mg/kg (670mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"
Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.
women TDLo oral 100mg/kg/10D- (100mg/kg) BEHAVIORAL: GENERAL ANESTHETIC

BRAIN AND COVERINGS: ENCEPHALITIS

BRAIN AND COVERINGS: CHANGES IN SURFACE EEG
Journal of Toxicology, Clinical Toxicology. Vol. 38, Pg. 219, 2000.
women TDLo oral 330mg/kg (330mg/kg) BEHAVIORAL: COMA

BRAIN AND COVERINGS: CHANGES IN SURFACE EEG

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
American Journal of Emergency Medicine. Vol. 18, Pg. 508, 2000.

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