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56406-33-8 molecular structure
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ethyl 2-(4-chlorophenyl)-4-hydroxypyrimidine-5-carboxylate

ChemBase ID: 814612
Molecular Formular: C13H11ClN2O3
Molecular Mass: 278.69104
Monoisotopic Mass: 278.0458199
SMILES and InChIs

SMILES:
c1(c(nc(nc1)c1ccc(cc1)Cl)O)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cnc(nc1O)c1ccc(cc1)Cl
InChI:
InChI=1S/C13H11ClN2O3/c1-2-19-13(18)10-7-15-11(16-12(10)17)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3,(H,15,16,17)
InChIKey:
QRCGEXTZQXTKPB-UHFFFAOYSA-N

Cite this record

CBID:814612 http://www.chembase.cn/molecule-814612.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(4-chlorophenyl)-4-hydroxypyrimidine-5-carboxylate
IUPAC Traditional name
ethyl 2-(4-chlorophenyl)-4-hydroxypyrimidine-5-carboxylate
Synonyms
ethyl 2-(4-chlorophenyl)-4-hydroxypyrimidine-5-carboxylate
CAS Number
56406-33-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36810 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36810 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.312908  H Acceptors
H Donor LogD (pH = 5.5) 4.3644276 
LogD (pH = 7.4) 4.3644233  Log P 4.3644285 
Molar Refractivity 82.0065 cm3 Polarizability 27.595314 Å3
Polar Surface Area 72.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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