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149771-09-5 molecular structure
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ethyl 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylate

ChemBase ID: 8679
Molecular Formular: C8H8F3N3O2
Molecular Mass: 235.1632296
Monoisotopic Mass: 235.05686117
SMILES and InChIs

SMILES:
c1nc(nc(c1C(=O)OCC)C(F)(F)F)N
Canonical SMILES:
CCOC(=O)c1cnc(nc1C(F)(F)F)N
InChI:
InChI=1S/C8H8F3N3O2/c1-2-16-6(15)4-3-13-7(12)14-5(4)8(9,10)11/h3H,2H2,1H3,(H2,12,13,14)
InChIKey:
OUACXMUEZBQRBJ-UHFFFAOYSA-N

Cite this record

CBID:8679 http://www.chembase.cn/molecule-8679.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylate
IUPAC Traditional name
ethyl 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylate
Synonyms
Ethyl 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylate
ethyl 2-amino-4-(trifluoromethyl)-5-pyrimidinecarboxylate
CAS Number
149771-09-5
MDL Number
MFCD00052070
PubChem SID
160971986
PubChem CID
2737153

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.089525  H Acceptors
H Donor LogD (pH = 5.5) 1.5235649 
LogD (pH = 7.4) 1.5235791  Log P 1.5235792 
Molar Refractivity 49.7443 cm3 Polarizability 17.470516 Å3
Polar Surface Area 78.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
179-180°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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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