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306960-74-7 molecular structure
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4-methyl-2-(trifluoromethyl)pyrimidine-5-carboxylic acid

ChemBase ID: 29831
Molecular Formular: C7H5F3N2O2
Molecular Mass: 206.1220096
Monoisotopic Mass: 206.03031207
SMILES and InChIs

SMILES:
c1(nc(c(cn1)C(=O)O)C)C(F)(F)F
Canonical SMILES:
OC(=O)c1cnc(nc1C)C(F)(F)F
InChI:
InChI=1S/C7H5F3N2O2/c1-3-4(5(13)14)2-11-6(12-3)7(8,9)10/h2H,1H3,(H,13,14)
InChIKey:
BURXOXYGSJVOBI-UHFFFAOYSA-N

Cite this record

CBID:29831 http://www.chembase.cn/molecule-29831.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
IUPAC Traditional name
4-methyl-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
Synonyms
4-Methyl-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
CAS Number
306960-74-7
MDL Number
MFCD11100557
PubChem SID
160993138
PubChem CID
10512447

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10512447 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6172094  H Acceptors
H Donor LogD (pH = 5.5) -0.48775867 
LogD (pH = 7.4) -1.9831465  Log P 1.3922626 
Molar Refractivity 40.2046 cm3 Polarizability 14.259952 Å3
Polar Surface Area 63.08 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
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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