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1136962-00-9 molecular structure
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methyl 2,6-dichloro-5-iodopyrimidine-4-carboxylate

ChemBase ID: 45149
Molecular Formular: C6H3Cl2IN2O2
Molecular Mass: 332.91069
Monoisotopic Mass: 331.86163071
SMILES and InChIs

SMILES:
c1(c(c(nc(n1)Cl)Cl)I)C(=O)OC
Canonical SMILES:
COC(=O)c1nc(Cl)nc(c1I)Cl
InChI:
InChI=1S/C6H3Cl2IN2O2/c1-13-5(12)3-2(9)4(7)11-6(8)10-3/h1H3
InChIKey:
KECMJPAEJITPMB-UHFFFAOYSA-N

Cite this record

CBID:45149 http://www.chembase.cn/molecule-45149.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2,6-dichloro-5-iodopyrimidine-4-carboxylate
IUPAC Traditional name
methyl 2,6-dichloro-5-iodopyrimidine-4-carboxylate
Synonyms
Methyl 2,6-dichloro-5-iodo-4-pyrimidinecarboxylate
CAS Number
1136962-00-9
MDL Number
MFCD12922698
PubChem SID
162049912
PubChem CID
45588386

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45588386 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9007795  LogD (pH = 7.4) 2.9007795 
Log P 2.9007795  Molar Refractivity 59.1028 cm3
Polarizability 22.67341 Å3 Polar Surface Area 52.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
92 - 93 °C expand Show data source
92-93°C expand Show data source
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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