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6623-81-0 molecular structure
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5-methoxypyrimidine-2,4-diol

ChemBase ID: 44803
Molecular Formular: C5H6N2O3
Molecular Mass: 142.11274
Monoisotopic Mass: 142.03784206
SMILES and InChIs

SMILES:
n1c(c(cnc1O)OC)O
Canonical SMILES:
COc1cnc(nc1O)O
InChI:
InChI=1S/C5H6N2O3/c1-10-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
InChIKey:
KELXHQACBIUYSE-UHFFFAOYSA-N

Cite this record

CBID:44803 http://www.chembase.cn/molecule-44803.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methoxypyrimidine-2,4-diol
IUPAC Traditional name
5-methoxypyrimidine-2,4-diol
Synonyms
5-Methoxy-2,4-pyrimidinediol
2,4-Dihydroxy-5-MethoxypyriMidine
CAS Number
6623-81-0
MDL Number
MFCD00187903
PubChem SID
162049566
PubChem CID
81100

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 81100 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.594273  H Acceptors
H Donor LogD (pH = 5.5) 0.558177 
LogD (pH = 7.4) 0.5581744  Log P 0.5581771 
Molar Refractivity 33.4068 cm3 Polarizability 12.425673 Å3
Polar Surface Area 75.47 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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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