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2,4-Bis-(trifluoromethyl)pyrimidine-5-carboxylic acid , CAS No.188781-46-6
Discover 2,4-Bis-(trifluoromethyl)pyrimidine-5-carboxylic acid by Aladdin Scientific in for only $597.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
188781-46-6 | 2,4-bis(trifluoromethyl)pyrimidine-5-carboxylic Acid | 2,4-Bis-(trifluoromethyl)pyrimidine-5-carboxylic acid | 2,4-BIS-(TRIFLUOROMETHYL)PYRIMIDINE-5-CARBOXYLICACID | MFCD10697912 | SCHEMBL8544671 | DTXSID30441503 | BBL101025 | STL554819 | AKOS005256335 | AB6080
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Diazines
Subclass
Pyrimidines and pyrimidine derivatives
Intermediate Tree Nodes
Pyrimidinecarboxylic acids and derivatives
Direct Parent
Pyrimidinecarboxylic acids
Alternative Parents
Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Pyrimidine-5-carboxylic acid - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
2,4-bis(trifluoromethyl)pyrimidine-5-carboxylic acid
INCHI
InChI=1S/C7H2F6N2O2/c8-6(9,10)3-2(4(16)17)1-14-5(15-3)7(11,12)13/h1H,(H,16,17)
InChIKey
RUHKDOFTFCXTBX-UHFFFAOYSA-N
Smiles
C1=C(C(=NC(=N1)C(F)(F)F)C(F)(F)F)C(=O)O
Isomeric SMILES
C1=C(C(=NC(=N1)C(F)(F)F)C(F)(F)F)C(=O)O
Molecular Weight
260.09
Reaxy-Rn
8775082
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8775082&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
260.089 g/mol
XLogP3
1.600
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
10
Rotatable Bond Count
1
Exact Mass
260.002 Da
Monoisotopic Mass
260.002 Da
Topological Polar Surface Area
63.100 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
302.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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