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1245646-55-2 molecular structure
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4,6-dichloro-5-(4-methoxybenzoyl)pyrimidine

ChemBase ID: 67548
Molecular Formular: C12H8Cl2N2O2
Molecular Mass: 283.11012
Monoisotopic Mass: 281.99628287
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)OC)c1c(ncnc1Cl)Cl
Canonical SMILES:
COc1ccc(cc1)C(=O)c1c(Cl)ncnc1Cl
InChI:
InChI=1S/C12H8Cl2N2O2/c1-18-8-4-2-7(3-5-8)10(17)9-11(13)15-6-16-12(9)14/h2-6H,1H3
InChIKey:
SLUQGTXCJRSZIH-UHFFFAOYSA-N

Cite this record

CBID:67548 http://www.chembase.cn/molecule-67548.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,6-dichloro-5-(4-methoxybenzoyl)pyrimidine
IUPAC Traditional name
4,6-dichloro-5-(4-methoxybenzoyl)pyrimidine
Synonyms
(4,6-Dichloropyrimidin-5-yl)-(4-methoxyphenyl)methanone
(4,6-Dichloropyrimidin-5-yl)(4-methoxyphenyl)methanone
CAS Number
1245646-55-2
MDL Number
MFCD11109887
PubChem SID
162033283
PubChem CID
56763803

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 56763803 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.999861  LogD (pH = 7.4) 2.999861 
Log P 2.999861  Molar Refractivity 71.4932 cm3
Polarizability 26.688929 Å3 Polar Surface Area 52.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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