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32806-62-5 molecular structure
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2-propylpentanedioic acid

ChemBase ID: 177037
Molecular Formular: C8H14O4
Molecular Mass: 174.19436
Monoisotopic Mass: 174.08920893
SMILES and InChIs

SMILES:
OC(=O)C(CCC(=O)O)CCC
Canonical SMILES:
CCCC(C(=O)O)CCC(=O)O
InChI:
InChI=1S/C8H14O4/c1-2-3-6(8(11)12)4-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)
InChIKey:
IFNXFIJXYVEYLF-UHFFFAOYSA-N

Cite this record

CBID:177037 http://www.chembase.cn/molecule-177037.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-propylpentanedioic acid
IUPAC Traditional name
2-propylglutaric acid
Synonyms
2-PGA
2-Propyl-pentanedioic Acid
2-Propylglutaric Acid
CAS Number
32806-62-5
PubChem SID
164232947
PubChem CID
134970

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P835300 external link Add to cart
PubChem 134970 external link
Data Source Data ID Price
TRC
P835300 external link Add to cart Please log in.
Data Source Data ID
PubChem 134970 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.125311  H Acceptors
H Donor LogD (pH = 5.5) -0.6109672 
LogD (pH = 7.4) -4.1115336  Log P 1.4782093 
Molar Refractivity 41.9145 cm3 Polarizability 16.595043 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
61-63°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P835300 external link
A metabolite of Valproic Acid.

REFERENCES

REFERENCES

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  • • McLean, M.J., et al.: J. Pharmacol. Exp. Ther., 237, 1001 (1986)
  • • Lee, R.D., et al.: J. Pharm. Sci., 78, 667 (1986)
  • • Mergen, F., et al.: J. Pharm. Pharmacol., 43, 815, (1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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