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15139-62-5 molecular structure
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ethyl 6-(bromomethyl)-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate

ChemBase ID: 232697
Molecular Formular: C12H13BrN2O3S
Molecular Mass: 345.21222
Monoisotopic Mass: 343.98302529
SMILES and InChIs

SMILES:
C1(=C(NC(=O)NC1c1sccc1)CBr)C(=O)OCC
Canonical SMILES:
CCOC(=O)C1=C(CBr)NC(=O)NC1c1cccs1
InChI:
InChI=1S/C12H13BrN2O3S/c1-2-18-11(16)9-7(6-13)14-12(17)15-10(9)8-4-3-5-19-8/h3-5,10H,2,6H2,1H3,(H2,14,15,17)
InChIKey:
IKBCZZXKROFYMW-UHFFFAOYSA-N

Cite this record

CBID:232697 http://www.chembase.cn/molecule-232697.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 6-(bromomethyl)-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
IUPAC Traditional name
ethyl 4-(bromomethyl)-2-oxo-6-(thiophen-2-yl)-3,6-dihydro-1H-pyrimidine-5-carboxylate
Synonyms
ethyl 6-(bromomethyl)-2-oxo-4-thien-2-yl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CAS Number
15139-62-5
MDL Number
MFCD04623491
PubChem SID
164288607
PubChem CID
3467676

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-07073 external link Add to cart Please log in.
Data Source Data ID
PubChem 3467676 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.000462  H Acceptors
H Donor LogD (pH = 5.5) 1.6463608 
LogD (pH = 7.4) 1.6463512  Log P 1.6463609 
Molar Refractivity 75.902 cm3 Polarizability 28.792742 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)
2.624 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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