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347146-14-9 molecular structure
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ethyl 8-bromoquinoline-3-carboxylate

ChemBase ID: 293373
Molecular Formular: C12H10BrNO2
Molecular Mass: 280.1173
Monoisotopic Mass: 278.98949057
SMILES and InChIs

SMILES:
O=C(c1cc2cccc(Br)c2nc1)OCC
Canonical SMILES:
CCOC(=O)c1cnc2c(c1)cccc2Br
InChI:
InChI=1S/C12H10BrNO2/c1-2-16-12(15)9-6-8-4-3-5-10(13)11(8)14-7-9/h3-7H,2H2,1H3
InChIKey:
GTEFIYMEQZHVDD-UHFFFAOYSA-N

Cite this record

CBID:293373 http://www.chembase.cn/molecule-293373.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 8-bromoquinoline-3-carboxylate
IUPAC Traditional name
ethyl 8-bromoquinoline-3-carboxylate
Synonyms
Ethyl 8-bromoquinoline-3-carboxylate
CAS Number
347146-14-9
PubChem SID
180678904
PubChem CID
22674138

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD262961 Please log in.
Data Source Data ID
PubChem 22674138 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.259906  LogD (pH = 7.4) 3.2599375 
Log P 3.259938  Molar Refractivity 64.376 cm3
Polarizability 25.940903 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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