Benzofuran-2-carboxylic acid - ≥99% , CAS No.496-41-3

CAS: 496-41-3 Cat. No.: B170589 Peso molecular: 162.14 Beilstein Registry Number: 124204 Número EC: 207-818-9

GRADE & PURITY ≥99%

Synonyms

AB01319519-02 | AI3-03711 | SY005603 | NSC6165 | NSC-6165 | Benzo[b]furan-2-carboxylic acid | O11693 | 2-BENZOFURANCARBOXYLIC ACID | Benzo(b)furan-2-carboxylic acid | BB 0244005 | 1-benzofurane-2-carboxylic acid | CDS1_000167 | BRN 0124204 | F3096-1740 |

Storage

Room temperature

Shipped In

Normal

Descripción general

Benzofuran-2-carboxylic acid was used in the synthesis of the oxymethyl-modified coumarinic acid-based cyclic DADLE (H-Tyr-D-Ala-Gly-Phe-D-Leu-OH) prodrug

Specifications

Sinónimos

AB01319519-02 | AI3-03711 | SY005603 | NSC6165 | NSC-6165 | Benzo[b]furan-2-carboxylic acid | O11693 | 2-BENZOFURANCARBOXYLIC ACID | Benzo(b)furan-2-carboxylic acid | BB 0244005 | 1-benzofurane-2-carboxylic acid | CDS1_000167 | BRN 0124204 | F3096-1740 |

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 488181117
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181117
• Sonrisas canónicas: C1=CC=C2C(=C1)C=C(O2)C(=O)O
• IUPAC Name: 1-benzofuran-2-carboxylic acid
• InChIKey: OFFSPAZVIVZPHU-UHFFFAOYSA-N
• INCHI: 1S/C9H6O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)
• Isómeros SMILES: C1=CC=C2C(=C1)C=C(O2)C(=O)O
• WGK Alemania: 3
• RTECS: DF6490000
• Peso molecular: 162.14
• Beilstein: 124204
• Reaxy-Rn: 124204
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=124204&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Furoic acids Benzenoids Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuran - Furoic acid or derivatives - Furoic acid - Benzenoid - Heteroaromatic compound - Furan - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
• 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

Objetivos asociados (humanos)

PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)

Discover Target: PIM1

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

MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 Activities)

Discover Target: MCL1

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

Objetivos asociados (no humanos)

panC Pantothenate synthetase (234 Activities)

Discover Target: panC

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in Methanol,Acetone,Ethanol; Slightly soluble in Chloroform
• Punto de ebullición (°C): 310-315°
• Punto de fusión (°C): 195 °C
• Peso molecular: 162.140 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 162.032 Da
• Monoisotopic Mass: 162.032 Da
• Topological Polar Surface Area: 50.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 190.000
• 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