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811450-22-3 molecular structure
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methyl 4,6-dichloropyrimidine-2-carboxylate

ChemBase ID: 180375
Molecular Formular: C6H4Cl2N2O2
Molecular Mass: 207.01416
Monoisotopic Mass: 205.96498274
SMILES and InChIs

SMILES:
c1(nc(cc(n1)Cl)Cl)C(=O)OC
Canonical SMILES:
COC(=O)c1nc(Cl)cc(n1)Cl
InChI:
InChI=1S/C6H4Cl2N2O2/c1-12-6(11)5-9-3(7)2-4(8)10-5/h2H,1H3
InChIKey:
PQIIRUIULSNZCL-UHFFFAOYSA-N

Cite this record

CBID:180375 http://www.chembase.cn/molecule-180375.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4,6-dichloropyrimidine-2-carboxylate
IUPAC Traditional name
methyl 4,6-dichloropyrimidine-2-carboxylate
Synonyms
Methyl 4,6-dichloropyrimidine-2-carboxylate
CAS Number
811450-22-3
PubChem SID
164236285
PubChem CID
53421329

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Chemik
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Data Source Data ID
PubChem 53421329 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.111753  LogD (pH = 7.4) 2.111753 
Log P 2.111753  Molar Refractivity 46.1407 cm3
Polarizability 17.097637 Å3 Polar Surface Area 52.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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