(2-oxo-2H-benzo[h]chromen-4-yl)acetic acid , CAS No.101999-46-6

CAS: 101999-46-6 Cat. No.: O1053171 Peso molecular: 254.23 PubChem CID: 398771

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C=CC3=C2OC(=O)C=C3CC(=O)O
• IUPAC Name: 2-(2-oxobenzo[h]chromen-4-yl)acetic acid
• InChIKey: VATASCPGAABWET-UHFFFAOYSA-N
• INCHI: 1S/C15H10O4/c16-13(17)7-10-8-14(18)19-15-11-4-2-1-3-9(11)5-6-12(10)15/h1-6,8H,7H2,(H,16,17)
• Isómeros SMILES: C1=CC=C2C(=C1)C=CC3=C2OC(=O)C=C3CC(=O)O
• PubChem CID: 398771
• Peso molecular: 254.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Naphthopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Naphthopyrans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthopyrans
• Alternative Parents: Coumarins and derivatives Naphthalenes 1-benzopyrans Pyranones and derivatives Heteroaromatic compounds Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthopyran - Coumarin - Benzopyran - Naphthalene - 1-benzopyran - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Oxacycle - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthopyrans. These are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five 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

Propiedades químicas y físicas

• Peso molecular: 254.240 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 254.058 Da
• Monoisotopic Mass: 254.058 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 426.000
• 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