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10149-21-0 molecular structure
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1,3-diethyl 2-(3-bromopropyl)propanedioate

ChemBase ID: 167317
Molecular Formular: C10H17BrO4
Molecular Mass: 281.14358
Monoisotopic Mass: 280.03102102
SMILES and InChIs

SMILES:
C(=O)(C(CCCBr)C(=O)OCC)OCC
Canonical SMILES:
BrCCCC(C(=O)OCC)C(=O)OCC
InChI:
InChI=1S/C10H17BrO4/c1-3-14-9(12)8(6-5-7-11)10(13)15-4-2/h8H,3-7H2,1-2H3
InChIKey:
XFJBYTQAUFEFQH-UHFFFAOYSA-N

Cite this record

CBID:167317 http://www.chembase.cn/molecule-167317.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diethyl 2-(3-bromopropyl)propanedioate
IUPAC Traditional name
1,3-diethyl 2-(3-bromopropyl)propanedioate
Synonyms
2-(3-Bromopropyl)propanedioic Acid 1,3-Diethyl Ester
Diethyl 2-(3-Bromopropyl)malonate
Diethyl 3-Bromopropylmalonate
CAS Number
10149-21-0
PubChem SID
162261450
PubChem CID
12212854

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D443850 external link Add to cart
PubChem 12212854 external link
Data Source Data ID Price
TRC
D443850 external link Add to cart Please log in.
Data Source Data ID
PubChem 12212854 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.835402  H Acceptors
H Donor LogD (pH = 5.5) 2.2098188 
LogD (pH = 7.4) 2.2098172  Log P 2.2098188 
Molar Refractivity 59.7629 cm3 Polarizability 23.580791 Å3
Polar Surface Area 52.6 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
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Colourless Oil 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 - D443850 external link
Byproduct formed during the production of Carboplatin

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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