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2-Cyclopropyl-6-hydroxypyrimidine-4-carboxylic acid - 97%, high purity , CAS No.858956-25-9
Basic Description
Synonyms
2-Cyclopropyl-6-oxo-3,6-dihydropyrimidine-4-carboxylic acid | DS-2409 | 2-Cyclopropyl-6-oxo-1,6-dihydro-pyrimidine-4-carboxylic acid;2-Cyclopropyl-6-oxo-1,6-dihydropyrimidine-4-carboxylic Acid | AKOS005146310 | AM807282 | 2-CYCLOPROPYL-6-OXO-1H-PYRIMIDINE
Specifications & Purity
≥97%
Storage Temp
Store at 2-8°C,Desiccated
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
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
Hydropyrimidine carboxylic acids and derivatives Pyrimidones Vinylogous amides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Hydropyrimidine carboxylic acid derivative - Pyrimidine-6-carboxylic acid - Pyrimidone - Hydropyrimidine - Heteroaromatic compound - Vinylogous amide - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - 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-cyclopropyl-6-oxo-1H-pyrimidine-4-carboxylic acid
INCHI
InChI=1S/C8H8N2O3/c11-6-3-5(8(12)13)9-7(10-6)4-1-2-4/h3-4H,1-2H2,(H,12,13)(H,9,10,11)
InChIKey
IKDLJHIRCTZDND-UHFFFAOYSA-N
Smiles
C1CC1C2=NC(=CC(=O)N2)C(=O)O
Isomeric SMILES
C1CC1C2=NC(=CC(=O)N2)C(=O)O
Molecular Weight
180.16
Reaxy-Rn
12315245
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12315245&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
180.160 g/mol
XLogP3
-0.500
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
180.053 Da
Monoisotopic Mass
180.053 Da
Topological Polar Surface Area
78.800 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
339.000
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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H2324463