3'-FORMYL(1,1'-BIPHENYL)-4-CARBOXYLIC ACID , CAS No.222180-23-6

CAS: 222180-23-6 Cat. No.: F168719 Molecular Weight: 226.234 EC Number: 655-178-8

Synonyms

4-(3-formylphenyl)benzoic Acid | AKOS000314411 | BB 0220546 | MFCD04039069 | DTXSID50383350 | FT-0756289 | 3 inverted exclamation mark -Formyl-biphenyl-4-carboxylic Acid | 3'-Formyl-biphenyl-4-carboxylic acid | 3'-formyl-[1,1'-biphenyl]-4-carboxylicacid |

Storage

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Shipped In

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Specifications

Synonyms

4-(3-formylphenyl)benzoic Acid | AKOS000314411 | BB 0220546 | MFCD04039069 | DTXSID50383350 | FT-0756289 | 3 inverted exclamation mark -Formyl-biphenyl-4-carboxylic Acid | 3'-Formyl-biphenyl-4-carboxylic acid | 3'-formyl-[1, 1'-biphenyl]-4-carboxylicacid |

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)C2=CC=C(C=C2)C(=O)O)C=O
• IUPAC Name: 4-(3-formylphenyl)benzoic acid
• InChIKey: ZIJAWDBNCZHVRY-UHFFFAOYSA-N
• INCHI: 1S/C14H10O3/c15-9-10-2-1-3-13(8-10)11-4-6-12(7-5-11)14(16)17/h1-9H,(H,16,17)
• Isomeric SMILES: C1=CC(=CC(=C1)C2=CC=C(C=C2)C(=O)O)C=O
• Molecular Weight: 226.234
• Reaxy-Rn: 14125098
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14125098&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Benzoic acids Benzoyl derivatives Benzaldehydes Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Benzoic acid - Benzoic acid or derivatives - Benzoyl - Benzaldehyde - Aryl-aldehyde - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

TRIM24 Tchem Transcription intermediary factor 1-alpha (2 Activities)

Discover Target: TRIM24

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

TRIM33 Tchem E3 ubiquitin-protein ligase TRIM33 (2 Activities)

Discover Target: TRIM33

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

TRIM33 Tchem E3 ubiquitin-protein ligase TRIM33 (162 Activities)

Discover Target: TRIM33

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 226.230 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 226.063 Da
• Monoisotopic Mass: 226.063 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 279.000
• 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