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777-43-5 molecular structure
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4-amino-2-(trifluoromethyl)pyrimidine-5-carboxylic acid

ChemBase ID: 114890
Molecular Formular: C6H4F3N3O2
Molecular Mass: 207.1100696
Monoisotopic Mass: 207.02556104
SMILES and InChIs

SMILES:
n1c(C(F)(F)F)ncc(c1N)C(=O)O
Canonical SMILES:
OC(=O)c1cnc(nc1N)C(F)(F)F
InChI:
InChI=1S/C6H4F3N3O2/c7-6(8,9)5-11-1-2(4(13)14)3(10)12-5/h1H,(H,13,14)(H2,10,11,12)
InChIKey:
YRHAWSYFORYSMR-UHFFFAOYSA-N

Cite this record

CBID:114890 http://www.chembase.cn/molecule-114890.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
IUPAC Traditional name
4-amino-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
Synonyms
4-Amino-2-trifluoromethyl-pyrimidine-5-carboxylic acid
CAS Number
777-43-5
MDL Number
MFCD08436634
PubChem SID
162100252
PubChem CID
40815983

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Life Chemicals
F2124-0860 external link Add to cart Please log in.
Data Source Data ID
PubChem 40815983 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.363822  H Acceptors
H Donor LogD (pH = 5.5) 0.5217749 
LogD (pH = 7.4) -1.2426969  Log P 1.6871969 
Molar Refractivity 40.627 cm3 Polarizability 13.753535 Å3
Polar Surface Area 89.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
-0.295 expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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