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1069-66-5 molecular structure
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sodium 2-propylpentanoate

ChemBase ID: 72552
Molecular Formular: C8H15NaO2
Molecular Mass: 166.19327
Monoisotopic Mass: 166.096974
SMILES and InChIs

SMILES:
CCCC(C(=O)O[Na])CCC
Canonical SMILES:
CCCC(C(=O)O[Na])CCC
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
InChIKey:
AEQFSUDEHCCHBT-UHFFFAOYSA-M

Cite this record

CBID:72552 http://www.chembase.cn/molecule-72552.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2-propylpentanoate
IUPAC Traditional name
sodium valproate
Synonyms
valproate Sodium
Sodium valproate
CAS Number
1069-66-5
PubChem SID
162037477
PubChem CID
16760703

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Selleck Chemicals
S1168 external link Add to cart Please log in.
Data Source Data ID
PubChem 16760703 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9191  LogD (pH = 7.4) 2.9191 
Log P 2.9191  Molar Refractivity 39.3215 cm3
Polarizability 17.879791 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
Target
HDAC expand Show data source
Salt Data
Sodium salt expand Show data source

DETAILS

DETAILS

Selleck Chemicals Selleck Chemicals
Selleck Chemicals - S1168 external link
Research Area: Neurological Disease
Biological Activity:
Valproic acid sodium salt (Sodium valproate) is a histone deacetylase inhibitor with an IC50 of 0.4 mM and exhibits anticancer, anti-inflammatory and neuroprotective effects. Sodium valproate (VPA) can inhibit the proliferation of tumor cells by inducing G0/G1 phase arrest and cell apoptosis. It displays anticonvulsive activity via an increase in GABA levels and decreases Aβ production in animal models of Alzheimer’s disease. It also attenuates NMDA-mediated excitation, blocks voltage-gated Na+ channels and modulates firing of neurons. It enables induction of pluripotent stem cells from somatic cells by Oct4 and Sox2. [1][2][3]References on Valproic acid sodium salt (Sodium valproate)[3] J. Exp. Med, 2008, 205:2781-2789

REFERENCES

REFERENCES

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  • • http://en.wikipedia.org/wiki/Sodium_valproate
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PATENTS

PATENTS

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INTERNET

INTERNET

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