Home > Compound List > Compound details
2557-79-1 molecular structure
click picture or here to close

6-methyl-2-(trifluoromethyl)pyrimidin-4-ol

ChemBase ID: 66537
Molecular Formular: C6H5F3N2O
Molecular Mass: 178.1119096
Monoisotopic Mass: 178.03539745
SMILES and InChIs

SMILES:
c1(nc(cc(n1)C)O)C(F)(F)F
Canonical SMILES:
Cc1cc(O)nc(n1)C(F)(F)F
InChI:
InChI=1S/C6H5F3N2O/c1-3-2-4(12)11-5(10-3)6(7,8)9/h2H,1H3,(H,10,11,12)
InChIKey:
UCULFLJNPKTZFE-UHFFFAOYSA-N

Cite this record

CBID:66537 http://www.chembase.cn/molecule-66537.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methyl-2-(trifluoromethyl)pyrimidin-4-ol
IUPAC Traditional name
6-methyl-2-(trifluoromethyl)pyrimidin-4-ol
Synonyms
6-Methyl-2-trifluoromethylpyrimidin-4-ol
CAS Number
2557-79-1
PubChem SID
162032275
PubChem CID
243571

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 243571 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.623716  H Acceptors
H Donor LogD (pH = 5.5) 2.1670837 
LogD (pH = 7.4) 2.167059  Log P 2.1670842 
Molar Refractivity 35.2428 cm3 Polarizability 12.419125 Å3
Polar Surface Area 46.01 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle