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26305-13-5 molecular structure
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dimethylpyrimidine-2,4-diol

ChemBase ID: 69192
Molecular Formular: C6H8N2O2
Molecular Mass: 140.13992
Monoisotopic Mass: 140.05857751
SMILES and InChIs

SMILES:
c1(nc(c(c(n1)C)C)O)O
Canonical SMILES:
Oc1nc(C)c(c(n1)O)C
InChI:
InChI=1S/C6H8N2O2/c1-3-4(2)7-6(10)8-5(3)9/h1-2H3,(H2,7,8,9,10)
InChIKey:
PZVLJGKJIMBYNP-UHFFFAOYSA-N

Cite this record

CBID:69192 http://www.chembase.cn/molecule-69192.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dimethylpyrimidine-2,4-diol
IUPAC Traditional name
dimethylpyrimidine-2,4-diol
Synonyms
2,4-Dihydroxy-5,6-dimethylpyrimidine
CAS Number
26305-13-5
PubChem SID
162034921
PubChem CID
96031

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 96031 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.639912  H Acceptors
H Donor LogD (pH = 5.5) 1.3606397 
LogD (pH = 7.4) 1.3606374  Log P 1.3606399 
Molar Refractivity 36.5763 cm3 Polarizability 13.350014 Å3
Polar Surface Area 66.24 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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