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3524-87-6 molecular structure
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6-methylpyrimidin-4-ol

ChemBase ID: 59342
Molecular Formular: C5H6N2O
Molecular Mass: 110.11394
Monoisotopic Mass: 110.04801282
SMILES and InChIs

SMILES:
c1(ncnc(c1)O)C
Canonical SMILES:
Cc1ncnc(c1)O
InChI:
InChI=1S/C5H6N2O/c1-4-2-5(8)7-3-6-4/h2-3H,1H3,(H,6,7,8)
InChIKey:
LHRIUKSRPHFASO-UHFFFAOYSA-N

Cite this record

CBID:59342 http://www.chembase.cn/molecule-59342.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methylpyrimidin-4-ol
IUPAC Traditional name
4(1H)-pyrimidinone, 6-methyl-
Synonyms
6-Methylpyrimidin-4-ol
4-HYDROXY-6-METHYLPYRIMIDINE
CAS Number
3524-87-6
156647-96-0
MDL Number
MFCD00053575
PubChem SID
162064105
PubChem CID
19043

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.482131  H Acceptors
H Donor LogD (pH = 5.5) 0.47197983 
LogD (pH = 7.4) 0.47199407  Log P 0.47199783 
Molar Refractivity 29.6082 cm3 Polarizability 10.929855 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)
Partition Coefficient
-0.077 expand Show data source
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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