5-Hydroxy-2-methylnaphtho[1，2-b]furan-3-carboxylic acid - ≥95% , CAS No.17112-91-3

CAS: 17112-91-3 Cat. No.: H701197 Molecular Weight: 242.23 PubChem CID: 2791583

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C2=C(O1)C3=CC=CC=C3C(=C2)O)C(=O)O
• IUPAC Name: 5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid
• InChIKey: KWWOZAUJADMVLR-UHFFFAOYSA-N
• INCHI: 1S/C14H10O4/c1-7-12(14(16)17)10-6-11(15)8-4-2-3-5-9(8)13(10)18-7/h2-6,15H,1H3,(H,16,17)
• Isomeric SMILES: CC1=C(C2=C(O1)C3=CC=CC=C3C(=C2)O)C(=O)O
• PubChem CID: 2791583
• Molecular Weight: 242.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Naphthofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Naphthofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthofurans
• Alternative Parents: Naphthols and derivatives Benzofurans Furoic acids Furan-3-carboxylic acids 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthofuran - 1-naphthol - Naphthalene - Benzofuran - Furoic acid or derivatives - Furan-3-carboxylic acid - Furan-3-carboxylic acid or derivatives - Furoic acid - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Heteroaromatic compound - Furan - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthofurans. These are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
• 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

Chemical and Physical Properties

• Molecular Weight: 242.230 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 242.058 Da
• Monoisotopic Mass: 242.058 Da
• Topological Polar Surface Area: 70.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 343.000
• 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