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122773-99-3 molecular structure
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ethyl 4-ethoxy-2-phenylpyrimidine-5-carboxylate

ChemBase ID: 43516
Molecular Formular: C15H16N2O3
Molecular Mass: 272.29914
Monoisotopic Mass: 272.11609238
SMILES and InChIs

SMILES:
n1c(c(C(=O)OCC)cnc1c1ccccc1)OCC
Canonical SMILES:
CCOc1nc(ncc1C(=O)OCC)c1ccccc1
InChI:
InChI=1S/C15H16N2O3/c1-3-19-14-12(15(18)20-4-2)10-16-13(17-14)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
InChIKey:
QIJXPLJLCFRKSO-UHFFFAOYSA-N

Cite this record

CBID:43516 http://www.chembase.cn/molecule-43516.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-ethoxy-2-phenylpyrimidine-5-carboxylate
IUPAC Traditional name
ethyl 4-ethoxy-2-phenylpyrimidine-5-carboxylate
Synonyms
Ethyl 4-ethoxy-2-phenyl-5-pyrimidinecarboxylate
Ethyl 4-ethoxy-2-phenylpyrimidine-5-carboxylate
CAS Number
122773-99-3
MDL Number
MFCD00483313
PubChem SID
162048279
PubChem CID
14004401

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14004401 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5833237  LogD (pH = 7.4) 3.58339 
Log P 3.5833907  Molar Refractivity 86.4326 cm3
Polarizability 29.444845 Å3 Polar Surface Area 61.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
54 - 56 °C expand Show data source
54-56°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
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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