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87745-18-4 molecular structure
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2-[(3,3,3-2H3)propyl](5,5,5-2H3)pentanoic acid

ChemBase ID: 179286
Molecular Formular: C8H16O2
Molecular Mass: 144.21144
Monoisotopic Mass: 144.11502975
SMILES and InChIs

SMILES:
C(CCC)(CCC)C(=O)O
Canonical SMILES:
CCCC(C(=O)O)CCC
InChI:
InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
InChIKey:
NIJJYAXOARWZEE-UHFFFAOYSA-N

Cite this record

CBID:179286 http://www.chembase.cn/molecule-179286.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(3,3,3-2H3)propyl](5,5,5-2H3)pentanoic acid
IUPAC Traditional name
2-[(3,3,3-2H3)propyl](5,5,5-2H3)pentanoic acid
Synonyms
2-(Propyl-3,3,3-d3)pentanoic-5,5,5-d3 Acid
2-Propylvaleric Acid-d6
4-Heptanecarboxylic Acid-d6
44089-d6
DPA-d6
Depakine-d6
Dipropylacetic Acid-d6
Ergenyl-d6
Mylproin-d6
NSC 93819-d6
Valproic Acid-d6
CAS Number
87745-18-4
PubChem SID
164235196
PubChem CID
159148

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC V094752 external link Add to cart
PubChem 159148 external link
Data Source Data ID Price
TRC
V094752 external link Add to cart Please log in.
Data Source Data ID
PubChem 159148 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.1443896  H Acceptors
H Donor LogD (pH = 5.5) 2.2844827 
LogD (pH = 7.4) 0.5629592  Log P 2.7984512 
Molar Refractivity 40.2491 cm3 Polarizability 15.977569 Å3
Polar Surface Area 37.3 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
Apperance
Colorless to Pale Yellow Oil expand Show data source
Boiling Point
220°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - V094752 external link
Antiepileptic; increases levels of -aminobutyric acid(GABA) in the brain. Anticonvulsant that also has efficacy as a mood stabilizer in bipolar disorder.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Chang, Z.L., et al.: Anal. Profiles Drug Subs., 8, 529 (1979)
  • • Della Paschoa, O.E., et al.: Br. J. Pharmacol., 125, 1610 (1979)
  • • Grimes, C.A., et al.: J. Neirochem., 73, 1384 (1979)
  • • Loscher, W., Prog. Neurobiol., 58, 31 (1979)
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PATENTS

PATENTS

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INTERNET

INTERNET

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