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1196151-60-6 molecular structure
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ethyl 2-(7-bromoquinolin-2-yl)acetate

ChemBase ID: 814345
Molecular Formular: C13H12BrNO2
Molecular Mass: 294.14388
Monoisotopic Mass: 293.00514063
SMILES and InChIs

SMILES:
O(C(=O)Cc1ccc2c(cc(cc2)Br)n1)CC
Canonical SMILES:
CCOC(=O)Cc1ccc2c(n1)cc(cc2)Br
InChI:
InChI=1S/C13H12BrNO2/c1-2-17-13(16)8-11-6-4-9-3-5-10(14)7-12(9)15-11/h3-7H,2,8H2,1H3
InChIKey:
KVCQVFQGJDUBFP-UHFFFAOYSA-N

Cite this record

CBID:814345 http://www.chembase.cn/molecule-814345.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(7-bromoquinolin-2-yl)acetate
IUPAC Traditional name
ethyl 2-(7-bromoquinolin-2-yl)acetate
Synonyms
ethyl 2-(7-bromoquinolin-2-yl)acetate
CAS Number
1196151-60-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36505 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4248543  LogD (pH = 7.4) 3.4259398 
Log P 3.4259536  Molar Refractivity 68.0554 cm3
Polarizability 27.779856 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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