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CAS No.: | 99-66-1 |
---|---|
Name: | 2-Propylpentanoic acid |
Article Data: | 55 |
Molecular Structure: | |
Formula: | C8H16O2 |
Molecular Weight: | 144.214 |
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; |
EINECS: | 202-777-3 |
Density: | 0.926 g/cm3 |
Melting Point: | 120 - 130oC |
Boiling Point: | 220 °C at 760 mmHg |
Flash Point: | 116.6 °C |
Solubility: | slightly soluble in water |
Appearance: | Colorless liquid |
Hazard Symbols: | Xn,T,F |
Risk Codes: | 22-36/37/38-39/23/24/25-23/24/25-11 |
Safety: | 26-45-36/37-16 |
Transport Information: | UN 1230 3/PG 2 |
PSA: | 37.30000 |
LogP: | 2.28740 |
valproic acid calcium salt
valproic acid
Conditions | Yield |
---|---|
With hydrogenchloride In water | 98% |
valproic acid
Conditions | Yield |
---|---|
With hydrogenchloride In water | 98% |
Conditions | Yield |
---|---|
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℃; |
Conditions | Yield |
---|---|
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% |
methyl 2-propylvalerate
valproic acid
Conditions | Yield |
---|---|
With 2C33H37N*H2O7S2; water at 80℃; for 48h; | 92% |
With 2C33H37N*H2O7S2; water at 60℃; | 80 %Spectr. |
valproic acid
Conditions | Yield |
---|---|
With palladium 10% on activated carbon; hydrogen In ethyl acetate at 20℃; for 23h; | 88% |
di-N-propyl acetonitrile
valproic acid
Conditions | Yield |
---|---|
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 |
Conditions | Yield |
---|---|
Multistep reaction.; | 82% |
Conditions | Yield |
---|---|
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% |
valproic acid
Conditions | Yield |
---|---|
With water; lithium bromide In N,N-dimethyl-formamide; acetonitrile at 91℃; for 48h; | 49% |
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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. |