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133307-16-1 molecular structure
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5-methyl-6-(trifluoromethyl)pyrimidin-4-ol

ChemBase ID: 804308
Molecular Formular: C6H5F3N2O
Molecular Mass: 178.1119096
Monoisotopic Mass: 178.03539745
SMILES and InChIs

SMILES:
c1(c(ncnc1C(F)(F)F)O)C
Canonical SMILES:
Oc1ncnc(c1C)C(F)(F)F
InChI:
InChI=1S/C6H5F3N2O/c1-3-4(6(7,8)9)10-2-11-5(3)12/h2H,1H3,(H,10,11,12)
InChIKey:
SILVMDCMZCUWFP-UHFFFAOYSA-N

Cite this record

CBID:804308 http://www.chembase.cn/molecule-804308.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-6-(trifluoromethyl)pyrimidin-4-ol
IUPAC Traditional name
5-methyl-6-(trifluoromethyl)pyrimidin-4-ol
Synonyms
4-HYDROXY-5-METHYL-6-TRIFLUOROMETHYLPYRIMIDINE
CAS Number
133307-16-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21231 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21231 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.943425  H Acceptors
H Donor LogD (pH = 5.5) 2.1177478 
LogD (pH = 7.4) 2.1177356  Log P 2.1177478 
Molar Refractivity 35.6596 cm3 Polarizability 12.4182005 Å3
Polar Surface Area 46.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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