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14903-94-7 molecular structure
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ethyl 6-(bromomethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

ChemBase ID: 246928
Molecular Formular: C8H11BrN2O3
Molecular Mass: 263.08854
Monoisotopic Mass: 261.99530422
SMILES and InChIs

SMILES:
C1(=C(NC(=O)NC1)CBr)C(=O)OCC
Canonical SMILES:
CCOC(=O)C1=C(CBr)NC(=O)NC1
InChI:
InChI=1S/C8H11BrN2O3/c1-2-14-7(12)5-4-10-8(13)11-6(5)3-9/h2-4H2,1H3,(H2,10,11,13)
InChIKey:
XCSPAPSTDLJWOA-UHFFFAOYSA-N

Cite this record

CBID:246928 http://www.chembase.cn/molecule-246928.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 6-(bromomethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
IUPAC Traditional name
ethyl 4-(bromomethyl)-2-oxo-3,6-dihydro-1H-pyrimidine-5-carboxylate
Synonyms
ethyl 6-(bromomethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CAS Number
14903-94-7
MDL Number
MFCD00176488
PubChem SID
164302838
PubChem CID
4961987

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-12596 external link Add to cart Please log in.
Data Source Data ID
PubChem 4961987 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.21347  H Acceptors
H Donor LogD (pH = 5.5) -0.050760753 
LogD (pH = 7.4) -0.05076659  Log P -0.05076068 
Molar Refractivity 54.7293 cm3 Polarizability 20.61708 Å3
Polar Surface Area 67.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.328 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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