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52047-13-9 molecular structure
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methyl 2,6-dichloro-5-nitropyrimidine-4-carboxylate

ChemBase ID: 65756
Molecular Formular: C6H3Cl2N3O4
Molecular Mass: 252.01172
Monoisotopic Mass: 250.95006095
SMILES and InChIs

SMILES:
n1c(nc(c(c1Cl)[N+](=O)[O-])C(=O)OC)Cl
Canonical SMILES:
COC(=O)c1nc(Cl)nc(c1[N+](=O)[O-])Cl
InChI:
InChI=1S/C6H3Cl2N3O4/c1-15-5(12)2-3(11(13)14)4(7)10-6(8)9-2/h1H3
InChIKey:
QOZVZJLPNJOHFA-UHFFFAOYSA-N

Cite this record

CBID:65756 http://www.chembase.cn/molecule-65756.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2,6-dichloro-5-nitropyrimidine-4-carboxylate
IUPAC Traditional name
methyl 2,6-dichloro-5-nitropyrimidine-4-carboxylate
Synonyms
Methyl 2,6-dichloro-5-nitropyrimidine-4-carboxylate
CAS Number
52047-13-9
MDL Number
MFCD09475418
PubChem SID
162031495
PubChem CID
10586879

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10586879 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 1.9118191  LogD (pH = 7.4) 1.9118191 
Log P 1.9118191  Molar Refractivity 52.0608 cm3
Polarizability 19.312347 Å3 Polar Surface Area 95.22 Å2

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
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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