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4-(4-Cyanophenyl)nicotinic acid - 96%, high purity , CAS No.1261943-53-6
Discover 4-(4-Cyanophenyl)nicotinic acid by Aladdin Scientific in 96% for only $1,597.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
4-(4-CYANOPHENYL)NICOTINIC ACID | 1261943-53-6 | 4-(4-cyanophenyl)pyridine-3-carboxylic acid | 4-(4-Cyanophenyl)nicotinicacid | DTXSID80692427 | MFCD18323329 | AKOS015892225 | BS-20276 | 3-Pyridinecarboxylic acid, 4-(4-cyanophenyl)- | A889549
Specifications & Purity
≥96%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyridines and derivatives
Subclass
Phenylpyridines
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpyridines
Alternative Parents
Pyridinecarboxylic acids Benzonitriles Heteroaromatic compounds Nitriles Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
4-phenylpyridine - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Benzonitrile - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Carbonitrile - Nitrile - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Cyanide - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
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
4-(4-cyanophenyl)pyridine-3-carboxylic acid
INCHI
InChI=1S/C13H8N2O2/c14-7-9-1-3-10(4-2-9)11-5-6-15-8-12(11)13(16)17/h1-6,8H,(H,16,17)
InChIKey
JBDWRDZLMVIYDW-UHFFFAOYSA-N
Smiles
C1=CC(=CC=C1C#N)C2=C(C=NC=C2)C(=O)O
Isomeric SMILES
C1=CC(=CC=C1C#N)C2=C(C=NC=C2)C(=O)O
PubChem CID
53229153
Molecular Weight
224.2
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
224.210 g/mol
XLogP3
1.700
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
224.059 Da
Monoisotopic Mass
224.059 Da
Topological Polar Surface Area
74.000 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
326.000
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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