Home > Compound List > Compound details
34862-03-8 molecular structure
click picture or here to close

2-methyl-2-phenylbutanedioic acid

ChemBase ID: 174149
Molecular Formular: C11H12O4
Molecular Mass: 208.21058
Monoisotopic Mass: 208.07355886
SMILES and InChIs

SMILES:
C(CC(=O)O)(c1ccccc1)(C)C(=O)O
Canonical SMILES:
OC(=O)C(c1ccccc1)(CC(=O)O)C
InChI:
InChI=1S/C11H12O4/c1-11(10(14)15,7-9(12)13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,13)(H,14,15)
InChIKey:
ZQVXSSDWCRHKPX-UHFFFAOYSA-N

Cite this record

CBID:174149 http://www.chembase.cn/molecule-174149.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-2-phenylbutanedioic acid
IUPAC Traditional name
2-methyl-2-phenylbutanedioic acid
Synonyms
2-Methyl-2-phenyl-succinic Acid
2-Methyl-2-phenyl-butanedioic Acid
2-Methyl-2-phenylsuccinic Acid
CAS Number
34862-03-8
PubChem SID
164230059
PubChem CID
3747215

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M326105 external link Add to cart
PubChem 3747215 external link
Data Source Data ID Price
TRC
M326105 external link Add to cart Please log in.
Data Source Data ID
PubChem 3747215 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.113339  H Acceptors
H Donor LogD (pH = 5.5) 0.24422196 
LogD (pH = 7.4) -2.9176884  Log P 1.8343216 
Molar Refractivity 52.7075 cm3 Polarizability 20.603285 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 (Sparingly) expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
158-160°C expand Show data source
Storage Condition
Refrigerator 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 - M326105 external link
Intermediate in the preparation of anticonvulsants.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Jackman, G., et al.: J. Pharm. Pharmacol., 14 679 (1962)
  • • Dudley, K., et al.: Drug Metab., Disposition, 2, 113 (1962)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle