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600-31-7 molecular structure
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2-bromopropanedioic acid

ChemBase ID: 163007
Molecular Formular: C3H3BrO4
Molecular Mass: 182.95752
Monoisotopic Mass: 181.92147058
SMILES and InChIs

SMILES:
OC(=O)C(C(=O)O)Br
Canonical SMILES:
BrC(C(=O)O)C(=O)O
InChI:
InChI=1S/C3H3BrO4/c4-1(2(5)6)3(7)8/h1H,(H,5,6)(H,7,8)
InChIKey:
VBZOUUJVGADJBK-UHFFFAOYSA-N

Cite this record

CBID:163007 http://www.chembase.cn/molecule-163007.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromopropanedioic acid
IUPAC Traditional name
2-bromopropanedioic acid
Synonyms
Bromomalonic Acid
Monobromomalonic Acid
2-Bromopropanedioic Acid
CAS Number
600-31-7
PubChem SID
162257142
PubChem CID
521911

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B686410 external link Add to cart
PubChem 521911 external link
Data Source Data ID Price
TRC
B686410 external link Add to cart Please log in.
Data Source Data ID
PubChem 521911 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7174919  H Acceptors
H Donor LogD (pH = 5.5) -4.5463467 
LogD (pH = 7.4) -6.296116  Log P 0.4938114 
Molar Refractivity 26.3605 cm3 Polarizability 10.793124 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
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Off-white Solid expand Show data source
Storage Condition
-20°C Freezer 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 - B686410 external link
2-Bromopropanedioic Acid is an analog of the competitive inhibitor, malonate. Inhibitory activity towards Isocitrate lyase

REFERENCES

REFERENCES

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  • • McFadden, B. A. et al.; Biochem. 7, 3574 (1968)
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PATENTS

PATENTS

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INTERNET

INTERNET

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