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105806-11-9 molecular structure
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5-bromo-6-chloro-2-methylpyrimidin-4-ol

ChemBase ID: 42953
Molecular Formular: C5H4BrClN2O
Molecular Mass: 223.45506
Monoisotopic Mass: 221.91955244
SMILES and InChIs

SMILES:
c1(c(nc(nc1O)C)Cl)Br
Canonical SMILES:
Cc1nc(O)c(c(n1)Cl)Br
InChI:
InChI=1S/C5H4BrClN2O/c1-2-8-4(7)3(6)5(10)9-2/h1H3,(H,8,9,10)
InChIKey:
DKYJKLCIGBWGMF-UHFFFAOYSA-N

Cite this record

CBID:42953 http://www.chembase.cn/molecule-42953.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-6-chloro-2-methylpyrimidin-4-ol
IUPAC Traditional name
5-bromo-6-chloro-2-methylpyrimidin-4-ol
Synonyms
5-Bromo-6-chloro-2-methylpyrimidin-4-ol
5-Bromo-6-chloro-4-hydroxy-2-methylpyrimidine
5-Bromo-6-chloro-2-methyl-4-pyrimidinol
CAS Number
105806-11-9
MDL Number
MFCD11840977
PubChem SID
162047716
PubChem CID
13731012

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13731012 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.121084  H Acceptors
H Donor LogD (pH = 5.5) 2.5309706 
LogD (pH = 7.4) 2.5301788  Log P 2.5309808 
Molar Refractivity 43.13 cm3 Polarizability 16.041283 Å3
Polar Surface Area 46.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
246 - 248 °C expand Show data source
246-248°C expand Show data source
Storage Warning
Harmful/Irritant 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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