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51940-63-7 molecular structure
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ethyl 6-chloropyrimidine-4-carboxylate

ChemBase ID: 798849
Molecular Formular: C7H7ClN2O2
Molecular Mass: 186.59568
Monoisotopic Mass: 186.01960515
SMILES and InChIs

SMILES:
c1c(ncnc1Cl)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cc(Cl)ncn1
InChI:
InChI=1S/C7H7ClN2O2/c1-2-12-7(11)5-3-6(8)10-4-9-5/h3-4H,2H2,1H3
InChIKey:
DSNWMSGZYSQPTE-UHFFFAOYSA-N

Cite this record

CBID:798849 http://www.chembase.cn/molecule-798849.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 6-chloropyrimidine-4-carboxylate
IUPAC Traditional name
ethyl 6-chloropyrimidine-4-carboxylate
Synonyms
ethyl 6-chloropyrimidine-4-carboxylate
CAS Number
51940-63-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4200925  LogD (pH = 7.4) 1.4200926 
Log P 1.4200926  Molar Refractivity 44.9903 cm3
Polarizability 16.864124 Å3 Polar Surface Area 52.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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