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1060814-91-6 molecular structure
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ethyl 2-(4-bromopyridin-2-yl)acetate

ChemBase ID: 802871
Molecular Formular: C9H10BrNO2
Molecular Mass: 244.0852
Monoisotopic Mass: 242.98949057
SMILES and InChIs

SMILES:
C(C(=O)OCC)c1nccc(c1)Br
Canonical SMILES:
CCOC(=O)Cc1cc(Br)ccn1
InChI:
InChI=1S/C9H10BrNO2/c1-2-13-9(12)6-8-5-7(10)3-4-11-8/h3-5H,2,6H2,1H3
InChIKey:
UNQUMGSSWNEUIM-UHFFFAOYSA-N

Cite this record

CBID:802871 http://www.chembase.cn/molecule-802871.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(4-bromopyridin-2-yl)acetate
IUPAC Traditional name
ethyl 2-(4-bromopyridin-2-yl)acetate
Synonyms
(4-BROMO-PYRIDIN-2-YL)-ACETIC ACID ETHYL ESTER
CAS Number
1060814-91-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O19467 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O19467 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.048546  LogD (pH = 7.4) 2.0506003 
Log P 2.0506268  Molar Refractivity 51.9772 cm3
Polarizability 20.450035 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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