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27794-03-2 molecular structure
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2-chloro-5-(4-methoxyphenyl)pyrimidine

ChemBase ID: 10484
Molecular Formular: C11H9ClN2O
Molecular Mass: 220.65496
Monoisotopic Mass: 220.0403406
SMILES and InChIs

SMILES:
n1c(ncc(c1)c1ccc(cc1)OC)Cl
Canonical SMILES:
COc1ccc(cc1)c1cnc(nc1)Cl
InChI:
InChI=1S/C11H9ClN2O/c1-15-10-4-2-8(3-5-10)9-6-13-11(12)14-7-9/h2-7H,1H3
InChIKey:
XASJMEVESBZEOO-UHFFFAOYSA-N

Cite this record

CBID:10484 http://www.chembase.cn/molecule-10484.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-(4-methoxyphenyl)pyrimidine
IUPAC Traditional name
2-chloro-5-(4-methoxyphenyl)pyrimidine
Synonyms
4-(2-Chloropyrimidin-5-yl)anisole
4-(2-Chloropyrimidin-5-yl)phenyl methyl ether
2-Chloro-5-(4-methoxyphenyl)pyrimidine
CAS Number
27794-03-2
MDL Number
MFCD03426059
PubChem SID
160973791
PubChem CID
2761020

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2761020 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.44784  LogD (pH = 7.4) 2.44784 
Log P 2.44784  Molar Refractivity 59.8203 cm3
Polarizability 23.996035 Å3 Polar Surface Area 35.01 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
127-129°C expand Show data source
129°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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