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1060795-14-3 molecular structure
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methyl 5-bromo-2-methanesulfonylpyrimidine-4-carboxylate

ChemBase ID: 43494
Molecular Formular: C7H7BrN2O4S
Molecular Mass: 295.11048
Monoisotopic Mass: 293.93098971
SMILES and InChIs

SMILES:
c1(nc(C(=O)OC)c(cn1)Br)S(=O)(=O)C
Canonical SMILES:
COC(=O)c1nc(ncc1Br)S(=O)(=O)C
InChI:
InChI=1S/C7H7BrN2O4S/c1-14-6(11)5-4(8)3-9-7(10-5)15(2,12)13/h3H,1-2H3
InChIKey:
IQAFWUQJFVDYTK-UHFFFAOYSA-N

Cite this record

CBID:43494 http://www.chembase.cn/molecule-43494.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-bromo-2-methanesulfonylpyrimidine-4-carboxylate
IUPAC Traditional name
methyl 5-bromo-2-methanesulfonylpyrimidine-4-carboxylate
Synonyms
Methyl 5-bromo-2-(methylsulfonyl)-4-pyrimidinecarboxylate
CAS Number
1060795-14-3
MDL Number
MFCD11100780
PubChem SID
162048257
PubChem CID
45588266

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45588266 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.050049  H Acceptors
H Donor LogD (pH = 5.5) 0.52690995 
LogD (pH = 7.4) 0.52690995  Log P 0.52690995 
Molar Refractivity 55.948 cm3 Polarizability 22.229868 Å3
Polar Surface Area 86.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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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