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102589-30-0 molecular structure
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bicyclo[2.2.2]octa-2,5-diene-2-carboxylic acid

ChemBase ID: 162048
Molecular Formular: C9H10O2
Molecular Mass: 150.1745
Monoisotopic Mass: 150.06807956
SMILES and InChIs

SMILES:
C1CC2C=C(C1C=C2)C(=O)O
Canonical SMILES:
OC(=O)C1=CC2CCC1C=C2
InChI:
InChI=1S/C9H10O2/c10-9(11)8-5-6-1-3-7(8)4-2-6/h1,3,5-7H,2,4H2,(H,10,11)
InChIKey:
KHKYIHFNQHBFAM-UHFFFAOYSA-N

Cite this record

CBID:162048 http://www.chembase.cn/molecule-162048.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bicyclo[2.2.2]octa-2,5-diene-2-carboxylic acid
IUPAC Traditional name
bicyclo[2.2.2]octa-2,5-diene-2-carboxylic acid
Synonyms
Bicyclo[2.2.2]octa-2,5-diene-2-carboxylic Acid
CAS Number
102589-30-0
PubChem SID
162256183
PubChem CID
14423377

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B382850 external link Add to cart
PubChem 14423377 external link
Data Source Data ID Price
TRC
B382850 external link Add to cart Please log in.
Data Source Data ID
PubChem 14423377 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.679769  H Acceptors
H Donor LogD (pH = 5.5) 0.6083719 
LogD (pH = 7.4) -1.1694826  Log P 1.4889349 
Molar Refractivity 43.1334 cm3 Polarizability 15.881185 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
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Off-White to Light Tan Solid expand Show data source
Melting Point
91-93°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 - B382850 external link
Intermediate in the production of Prazosin and Prazosin analogs.

REFERENCES

REFERENCES

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  • • Pitha, J., et al.: J. Med. Chem., 32, 96 (1989)
  • • Donkor, I., et al.: Eur. J. Med. Chem., 34, 235 (1989)
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PATENTS

PATENTS

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INTERNET

INTERNET

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