4-chloro-2-[(3-iodophenyl)carbamoylamino]benzoic Acid , CAS No.639009-97-5

CAS: 639009-97-5 Cat. No.: C669058 Molecular Weight: 416.6 PubChem CID: 10001987

Synonyms

4-chloro-2-[(3-iodophenyl)carbamoylamino]benzoic Acid | 4-chloro-2-{[(3-iodophenyl)carbamoyl]amino}benzoic acid | BDBM50137129 | Benzoic acid, 4-chloro-2-[[[(3-iodophenyl)amino]carbonyl]amino]- | AKOS012858579 | AS-69248 | D93090 | 4-Chloro-2-[3-(3-iodo-p

Storage

Room temperature

Specifications

Synonyms

4-chloro-2-[(3-iodophenyl)carbamoylamino]benzoic Acid | 4-chloro-2-{[(3-iodophenyl)carbamoyl]amino}benzoic acid | BDBM50137129 | Benzoic acid, 4-chloro-2-[[[(3-iodophenyl)amino]carbonyl]amino]- | AKOS012858579 | AS-69248 | D93090 | 4-Chloro-2-[3-(3-iodo-p

Storage

Room temperature

Product Properties

• ALogP: 3.8

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)I)NC(=O)NC2=C(C=CC(=C2)Cl)C(=O)O
• IUPAC Name: 4-chloro-2-[(3-iodophenyl)carbamoylamino]benzoic acid
• InChIKey: HDVLBTNZJJUZTI-UHFFFAOYSA-N
• INCHI: 1S/C14H10ClIN2O3/c15-8-4-5-11(13(19)20)12(6-8)18-14(21)17-10-3-1-2-9(16)7-10/h1-7H,(H,19,20)(H2,17,18,21)
• Isomeric SMILES: C1=CC(=CC(=C1)I)NC(=O)NC2=C(C=CC(=C2)Cl)C(=O)O
• PubChem CID: 10001987
• Molecular Weight: 416.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: 4-halobenzoic acids Halobenzoic acids Benzoic acids Benzoyl derivatives Iodobenzenes Chlorobenzenes Aryl chlorides Aryl iodides Vinylogous amides Ureas Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides Organoiodides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylurea - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 4-halobenzoic acid - Halobenzoic acid - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Chlorobenzene - Halobenzene - Iodobenzene - Aryl iodide - Aryl halide - Aryl chloride - Vinylogous amide - Carbonic acid derivative - Urea - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organoiodide - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organochloride - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
• 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

GRIK1 Tclin Glutamate receptor ionotropic, kainate 1 (1 Activities)

Discover Target: GRIK1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 416.600 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 415.942 Da
• Monoisotopic Mass: 415.942 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 396.000
• 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