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146721-06-4 molecular structure
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1-(2H-1,3-benzodioxol-5-yl)-2-bromopentan-1-one

ChemBase ID: 161254
Molecular Formular: C12H13BrO3
Molecular Mass: 285.13382
Monoisotopic Mass: 284.00480628
SMILES and InChIs

SMILES:
c1(ccc2c(c1)OCO2)C(=O)C(CCC)Br
Canonical SMILES:
CCCC(C(=O)c1ccc2c(c1)OCO2)Br
InChI:
InChI=1S/C12H13BrO3/c1-2-3-9(13)12(14)8-4-5-10-11(6-8)16-7-15-10/h4-6,9H,2-3,7H2,1H3
InChIKey:
FQBSUOHBUXPEHI-UHFFFAOYSA-N

Cite this record

CBID:161254 http://www.chembase.cn/molecule-161254.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2H-1,3-benzodioxol-5-yl)-2-bromopentan-1-one
IUPAC Traditional name
1-(2H-1,3-benzodioxol-5-yl)-2-bromopentan-1-one
Synonyms
(+/-)-1-(1,3-Benzodioxol-5-yl)-2-bromo-1-pentanone
CAS Number
146721-06-4
PubChem SID
162255389
PubChem CID
71313695

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B203490 external link Add to cart
PubChem 71313695 external link
Data Source Data ID Price
TRC
B203490 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313695 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.419018  H Acceptors
H Donor LogD (pH = 5.5) 3.4128213 
LogD (pH = 7.4) 3.4128213  Log P 3.4128213 
Molar Refractivity 63.5833 cm3 Polarizability 24.82255 Å3
Polar Surface Area 35.53 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
Yellow Solid 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 - B203490 external link
Intermediate in the preparation of Sesquilignan analogs.

REFERENCES

REFERENCES

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  • • Yamauchi, S., et al.: Biosci., Biotechnol., Biochem., 56, 1751 (1992)
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PATENTS

PATENTS

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INTERNET

INTERNET

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