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133661-38-8 molecular structure
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4-chloro-5-methoxy-2-(pyridin-4-yl)pyrimidine

ChemBase ID: 44639
Molecular Formular: C10H8ClN3O
Molecular Mass: 221.64302
Monoisotopic Mass: 221.03558957
SMILES and InChIs

SMILES:
n1c(ncc(c1Cl)OC)c1ccncc1
Canonical SMILES:
COc1cnc(nc1Cl)c1ccncc1
InChI:
InChI=1S/C10H8ClN3O/c1-15-8-6-13-10(14-9(8)11)7-2-4-12-5-3-7/h2-6H,1H3
InChIKey:
TVYLSRDFWJSOQA-UHFFFAOYSA-N

Cite this record

CBID:44639 http://www.chembase.cn/molecule-44639.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-5-methoxy-2-(pyridin-4-yl)pyrimidine
IUPAC Traditional name
4-chloro-5-methoxy-2-(pyridin-4-yl)pyrimidine
Synonyms
4-Chloro-5-methoxy-2-(4-pyridinyl)pyrimidine
CAS Number
133661-38-8
MDL Number
MFCD11841032
PubChem SID
162049402
PubChem CID
14874430

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14874430 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8227657  LogD (pH = 7.4) 1.8257606 
Log P 1.825799  Molar Refractivity 68.3058 cm3
Polarizability 22.403568 Å3 Polar Surface Area 47.9 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
130 - 132 °C expand Show data source
130-132°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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