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38353-06-9 molecular structure
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5-bromo-1,2-dihydropyrimidin-2-one

ChemBase ID: 10030
Molecular Formular: C4H3BrN2O
Molecular Mass: 174.98342
Monoisotopic Mass: 173.94287473
SMILES and InChIs

SMILES:
c1(c[nH]c(=O)nc1)Br
Canonical SMILES:
Brc1cnc(=O)[nH]c1
InChI:
InChI=1S/C4H3BrN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)
InChIKey:
VTUDATOSQGYWML-UHFFFAOYSA-N

Cite this record

CBID:10030 http://www.chembase.cn/molecule-10030.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-1,2-dihydropyrimidin-2-one
IUPAC Traditional name
5-bromo-1H-pyrimidin-2-one
Synonyms
5-Bromo-2-pyrimidinone
5-Bromopyrimidin-2(1H)-one
5-Bromopyrimidin-2-ol
5-Bromopyrimidin-2(1H)-one
5-Bromo-1,2-dihydro-2-oxopyrimidine
CAS Number
38353-06-9
214290-49-0
MDL Number
MFCD00233952
MFCD01318956
PubChem SID
160973337
PubChem CID
101494

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.810962  H Acceptors
H Donor LogD (pH = 5.5) 0.17889917 
LogD (pH = 7.4) 0.16446579  Log P 0.17908715 
Molar Refractivity 32.6881 cm3 Polarizability 12.102995 Å3
Polar Surface Area 41.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Keep Cold 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
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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