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1355174-78-5 molecular structure
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methyl 5-bromoquinoline-2-carboxylate

ChemBase ID: 71005
Molecular Formular: C11H8BrNO2
Molecular Mass: 266.09072
Monoisotopic Mass: 264.9738405
SMILES and InChIs

SMILES:
n1c(ccc2c(cccc12)Br)C(=O)OC
Canonical SMILES:
COC(=O)c1ccc2c(n1)cccc2Br
InChI:
InChI=1S/C11H8BrNO2/c1-15-11(14)10-6-5-7-8(12)3-2-4-9(7)13-10/h2-6H,1H3
InChIKey:
CWPHCBOAHXYHJF-UHFFFAOYSA-N

Cite this record

CBID:71005 http://www.chembase.cn/molecule-71005.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-bromoquinoline-2-carboxylate
IUPAC Traditional name
methyl 5-bromoquinoline-2-carboxylate
Synonyms
Methyl 5-bromoquinoline-2-carboxylate
CAS Number
1355174-78-5
MDL Number
MFCD21086458
PubChem SID
162036713
PubChem CID
56965781

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 56965781 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.08897  LogD (pH = 7.4) 3.0889802 
Log P 3.0889804  Molar Refractivity 59.2554 cm3
Polarizability 24.115536 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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