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2-(2-Phenyl-1H-Imidazol-1-Yl)Acetic Acid - ≥97%, high purity , CAS No.842958-44-5
Basic Description
Specifications & Purity
≥97%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Imidazoles
Intermediate Tree Nodes
Substituted imidazoles
Direct Parent
Phenylimidazoles
Alternative Parents
Alpha amino acids and derivatives Imidazolyl carboxylic acids and derivatives N-substituted imidazoles Benzene and substituted derivatives Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
2-phenylimidazole - Alpha-amino acid or derivatives - Imidazolyl carboxylic acid derivative - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole 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
2-(2-phenylimidazol-1-yl)acetic acid
INCHI
InChI=1S/C11H10N2O2/c14-10(15)8-13-7-6-12-11(13)9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15)
InChIKey
IQDMXDZDPSAAPW-UHFFFAOYSA-N
Smiles
C1=CC=C(C=C1)C2=NC=CN2CC(=O)O
Isomeric SMILES
C1=CC=C(C=C1)C2=NC=CN2CC(=O)O
PubChem CID
3145945
Molecular Weight
238.68
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
202.210 g/mol
XLogP3
1.400
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
202.074 Da
Monoisotopic Mass
202.074 Da
Topological Polar Surface Area
55.100 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
227.000
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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