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643044-04-6 molecular structure
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methyl 4,7-dichloroquinoline-2-carboxylate

ChemBase ID: 796845
Molecular Formular: C11H7Cl2NO2
Molecular Mass: 256.08478
Monoisotopic Mass: 254.98538383
SMILES and InChIs

SMILES:
c1(cc2c(cc1)c(cc(n2)C(=O)OC)Cl)Cl
Canonical SMILES:
COC(=O)c1cc(Cl)c2c(n1)cc(cc2)Cl
InChI:
InChI=1S/C11H7Cl2NO2/c1-16-11(15)10-5-8(13)7-3-2-6(12)4-9(7)14-10/h2-5H,1H3
InChIKey:
BSWADGMXDJAZCP-UHFFFAOYSA-N

Cite this record

CBID:796845 http://www.chembase.cn/molecule-796845.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4,7-dichloroquinoline-2-carboxylate
IUPAC Traditional name
methyl 4,7-dichloroquinoline-2-carboxylate
Synonyms
Methyl 4,7-dichloroquinoline-2-carboxylate
CAS Number
643044-04-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O4591 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5283163  LogD (pH = 7.4) 3.5283172 
Log P 3.5283172  Molar Refractivity 61.2422 cm3
Polarizability 25.141867 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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