CAS No.1069-66-5,Pentanoic acid,2-propyl-, sodium salt (1:1) Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1069-66-5
Name:	Pentanoic acid,2-propyl-, sodium salt (1:1)
Article Data:	8
Cas Database

Formula:	C₈H₁₅NaO₂
Molecular Weight:	166.196
Synonyms:	Pentanoicacid, 2-propyl-, sodium salt (9CI);Valeric acid, 2-propyl-, sodium salt(7CI,8CI);Acediprol;Convulex;Depacon;Depakene;Depakene R;Depakene syrup8;Depakin;Depakine chronosphere;Dipropylacetate sodium;Epilim;KW 6066N;Micropakine LP;Orfiril;Selenica R;Sodium 2-propylpentanoate;Sodium2-propylvalerate;Sodium bispropylacetate;Sodium dipropylacetate;Sodiumvalproate;Sodium a,a-dipropylacetate;Valerin;Valproate sodium;Valpron;Vupral;2-Propylpentanoic acid sodium salt;
EINECS:	213-961-8
Density:	1.0803 g/cm3
Melting Point:	300 °C
Boiling Point:	220 °C at 760 mmHg
Flash Point:	116.6 °C
Solubility:	water: 50 mg/mL
Appearance:	White solid
Hazard Symbols:	Xn,T,Xi
Risk Codes:	22-61-36/38-36/37/38
Safety:	36/37-53-45-37/39-26-36
Transport Information:	N/A
PSA:	40.13000
LogP:	0.95270

Synthetic route

: 99-66-1
valproic acid

: 1069-66-5
sodium valproate

Conditions

Conditions	Yield
With sodium hydroxide In water Product distribution / selectivity;	100%
With sodium hydroxide In water at 20℃;	100%
With sodium hydroxide In toluene	97.7%
With sodium hydroxide

: 17022-31-0
ethyl 2-propylpentanoate

: 1069-66-5
sodium valproate

Conditions

Conditions	Yield
With methanol; sodium hydroxide for 9h; Time; Reflux; Large scale;	87.2%

: 106-94-5
propyl bromide

: 105-53-3
diethyl malonate

: 1069-66-5
sodium valproate

Conditions

Conditions	Yield
Stage #1: propyl bromide; diethyl malonate With sodium ethanolate In ethanol at 50℃; for 2h; Stage #2: With sodium hydroxide In water at 60℃; for 3h; Stage #3: at 110℃;

: copper(II) choride dihydrate

: 1069-66-5
sodium valproate

: 108558-25-4
Cu2(valproate)4

Conditions

Conditions	Yield
In water for 24h;	99%

: 52462-29-0
[ruthenium(II)(η6-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]2

: 1069-66-5
sodium valproate

: [RuCl(κ2O-vpCO2)(η6-p-cymene)]

Conditions

Conditions	Yield
In methanol at 20℃; for 2h;	96%

: 99-66-1
valproic acid

: 1069-66-5
sodium valproate

: divalproex sodium

Conditions

Conditions	Yield
In acetonitrile Product distribution / selectivity; Heating / reflux;	93.75%
In acetone at 50℃; for 0.166667h;

: 1,1'-(2,2'-dimethoxy-[1,1'-binaphthalene]-6,6'-diyl)bis(2-bromoethanone)

: 1069-66-5
sodium valproate

: (2,2'-dimethoxy-[1,1'-binaphthalene]-6,6'-diyl)bis(2-oxoethane-2,1-diyl) bis(2-propylpentanoate)

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 4h;	92%

: 1069-66-5
sodium valproate

: 7646-85-7
zinc(II) chloride

: zinc(II) valproate

Conditions

Conditions	Yield
In water	88%

: 1069-66-5
sodium valproate

: 7646-85-7
zinc(II) chloride

: [Zn2(valproate)4]

Conditions

Conditions	Yield
In water at 20℃;	88%

: 1069-66-5
sodium valproate

: 7646-85-7
zinc(II) chloride

: [tetrakis-μ-2-propylpentanoatezinc(II)]

Conditions

Conditions	Yield
In water at 20℃; for 24h;	88%
In water at 20℃; for 1h;

Raw Materials

99-66-1

Downstream Products

99-66-1

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Specification

The IUPAC name of Sodium valproate is sodium 2-propylpentanoate. With the CAS registry number 1069-66-5, it is also named as 2-Propylpentanoic acid sodium salt. The product's categories are Valproic acid Series; Intermediates & Fine Chemicals; Pharmaceuticals; GABA/Glycine Receptor. Besides, it is white solid, which should be stored in sealed container in cool and dry place. In addition, its molecular formula is C₈H₁₅NaO₂ and molecular weight is 166.19.

The other characteristics of Sodium valproate can be summarized as: (1)EINECS: 213-961-8; (2)ACD/LogP: 2.72; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 1.95; (5)ACD/LogD (pH 7.4): 0.16; (6)ACD/BCF (pH 5.5): 11.78; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 123.33; (9)ACD/KOC (pH 7.4): 2; (10)H bond acceptors: 2; (11)H bond donors: 1; (12)Freely Rotating Bonds: 5; (13)Polar Surface Area: 37.3 Å²; (14)Density: g/cm3; (15)Flash Point: 116.6 °C; (16)Melting point: 300 °C; (17)Solubility: H₂O: 50 mg/mL; (18)Enthalpy of Vaporization: 50.29 kJ/mol; (19)Boiling Point: 220 °C at 760 mmHg; (20)Vapour Pressure: 0.0435 mmHg at 25 °C.

Preparation and Uses of Sodium valproate: it can be produced by Diethyl malonate. Furthermore, this chemical is an anticonvulsant which can be used in the treatment of epilepsy and bipolar disorder.

When you are using this chemical, please be cautious about it as the following: it is harmful if swallowed. And it is also irritating to eyes, respiratory system and skin. You should wear suitable protective clothing, gloves and eye / face protection. Moreover, this product may cause harm to the unborn child. Please avoid exposure - obtain special instructions before use. And in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. Additionally, in case of accident or if you feel unwell, please seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
(1)SMILES:[Na+].[O-]C(=O)C(CCC)CCC
(2)InChI:InChI=1/C8H16O2.Na/c1-3-5-7(6-4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1
(3)InChIKey:AEQFSUDEHCCHBT-REWHXWOFAT
(4)Std. InChI:InChI=1S/C8H16O2.Na/c1-3-5-7(6-4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1
(5)Std. InChIKey:AEQFSUDEHCCHBT-UHFFFAOYSA-M

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
cat	LD50	intraperitoneal	565mg/kg (565mg/kg)		Drugs. International Journal of Current Therapeutics and Applied Pharmacology Reviews. Vol. 13, Pg. 81, 1977.
child	LDLo	oral	750mg/kg (750mg/kg)	BEHAVIORAL: COMA CARDIAC: OTHER CHANGES LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Lancet. Vol. 1, Pg. 221, 1984.
child	TDLo	oral	1820mg/kg/12W (1820mg/kg)	BEHAVIORAL: SLEEP GASTROINTESTINAL: NAUSEA OR VOMITING	Lancet. Vol. 2, Pg. 1110, 1980.
dog	LD50	intraperitoneal	700mg/kg (700mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA BEHAVIORAL: TREMOR	Pharmacological and Biochemical Properties of Drug Substances. Vol. 2, Pg. 58, 1979.
dog	LD50	oral	1420mg/kg (1420mg/kg)	BEHAVIORAL: TREMOR BEHAVIORAL: ATAXIA GASTROINTESTINAL: NAUSEA OR VOMITING	Pharmacological and Biochemical Properties of Drug Substances. Vol. 2, Pg. 58, 1979.
guinea pig	LD50	oral	824mg/kg (824mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: TREMOR BEHAVIORAL: ATAXIA	Pharmacological and Biochemical Properties of Drug Substances. Vol. 2, Pg. 58, 1979.
hamster	LD50	oral	1740mg/kg (1740mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: TREMOR BEHAVIORAL: ATAXIA	Pharmacological and Biochemical Properties of Drug Substances. Vol. 2, Pg. 58, 1979.
infant	LDLo	oral	250mg/kg/10D- (250mg/kg)	GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF ENDOCRINE PANCREAS BLOOD: HEMORRHAGE	Archives of Disease in Childhood. Vol. 58, Pg. 543, 1983.
man	TDLo	oral	17mg/kg (17mg/kg)	BRAIN AND COVERINGS: OTHER DEGENERATIVE CHANGES LIVER: LIVER FUNCTION TESTS IMPAIRED BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)	Journal of Toxicology, Clinical Toxicology. Vol. 30, Pg. 209, 1992.
man	TDLo	oral	214mg/kg/30D- (214mg/kg)	SKIN AND APPENDAGES (SKIN): "DERMATITIS, ALLERGIC: AFTER SYSTEMIC EXPOSURE"	Israel Journal of Medical Sciences. Vol. 30, Pg. 283, 1994.
mouse	LD50	intramuscular	832mg/kg (832mg/kg)		Biochemical Pharmacology. Vol. 22, Pg. 1701, 1973.
mouse	LD50	intraperitoneal	470mg/kg (470mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: TREMOR BEHAVIORAL: ATAXIA	Pharmacological and Biochemical Properties of Drug Substances. Vol. 2, Pg. 58, 1979.
mouse	LD50	intravenous	750mg/kg (750mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: TREMOR BEHAVIORAL: ATAXIA	Arzneimittel-Forschung. Drug Research. Vol. 26, Pg. 299, 1976.
mouse	LD50	oral	977mg/kg (977mg/kg)		European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 25, Pg. 71, 1990.
mouse	LD50	subcutaneous	860mg/kg (860mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA BEHAVIORAL: TREMOR	Pharmacological and Biochemical Properties of Drug Substances. Vol. 2, Pg. 58, 1979.
mouse	LD50	unreported	1700mg/kg (1700mg/kg)		United States Patent Document. Vol. #3301754,
rabbit	LD50	intraperitoneal	1200mg/kg (1200mg/kg)		Drugs. International Journal of Current Therapeutics and Applied Pharmacology Reviews. Vol. 13, Pg. 81, 1977.
rabbit	LD50	oral	1468mg/kg (1468mg/kg)		Kiso to Rinsho. Clinical Report. Vol. 5, Pg. 41, 1971.
rat	LD50	intraperitoneal	970mg/kg (970mg/kg)	BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: DYSPNEA GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"	Pharmacological and Biochemical Properties of Drug Substances. Vol. 2, Pg. 58, 1979.
rat	LD50	intravenous	509mg/kg (509mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 33, Pg. 1155, 1983.
rat	LD50	oral	670mg/kg (670mg/kg)		British Journal of Pharmacology. Vol. 74, Pg. 957P, 1981.
rat	LD50	subcutaneous	1029mg/kg (1029mg/kg)		Kiso to Rinsho. Clinical Report. Vol. 5, Pg. 41, 1971.
women	TDLo	oral	500mg/kg (500mg/kg)	BEHAVIORAL: SLEEP BEHAVIORAL: MUSCLE WEAKNESS	Postgraduate Medical Journal. Vol. 62, Pg. 409, 1986.
women	TDLo	oral	1040mg/kg (1040mg/kg)	BRAIN AND COVERINGS: CHANGES IN SURFACE EEG BEHAVIORAL: COMA BLOOD: THROMBOCYTOPENIA	Journal of Toxicology, Clinical Toxicology. Vol. 33, Pg. 279, 1995.