6,7-Dihydroxycoumarin-3-carboxylic Acid - ≥98% , CAS No.84738-35-2

CAS: 84738-35-2 Cat. No.: D154332 Molecular Weight: 222.15 EC Number: 805-793-4

GRADE & PURITY ≥98%

Synonyms

6,7-dihydroxy-2-oxo-2h-chromene-3-carboxylic acid | 6,7-DIHYDROXY-2-OXOCHROMENE-3-CARBOXYLIC ACID | SCHEMBL980268 | 6,7-dihydroxy-3-carboxy-coumarin | 6,7-dihydroxy-2-oxo-2h-chromene-3-carboxylicacid | D4170 | EX-A7845S | AKOS022654275 | 6,7-Dihydroxycoum

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

6, 7-dihydroxy-2-oxo-2h-chromene-3-carboxylic acid | 6, 7-DIHYDROXY-2-OXOCHROMENE-3-CARBOXYLIC ACID | SCHEMBL980268 | 6, 7-dihydroxy-3-carboxy-coumarin | 6, 7-dihydroxy-2-oxo-2h-chromene-3-carboxylicacid | D4170 | EX-A7845S | AKOS022654275 | 6, 7-Dihydroxycoum

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488198570
• Canonical Smiles: C1=C2C=C(C(=O)OC2=CC(=C1O)O)C(=O)O
• IUPAC Name: 6,7-dihydroxy-2-oxochromene-3-carboxylic acid
• InChIKey: STCWBNGIVIFZHI-UHFFFAOYSA-N
• INCHI: 1S/C10H6O6/c11-6-2-4-1-5(9(13)14)10(15)16-8(4)3-7(6)12/h1-3,11-12H,(H,13,14)
• Isomeric SMILES: C1=C2C=C(C(=O)OC2=CC(=C1O)O)C(=O)O
• Molecular Weight: 222.15
• Reaxy-Rn: 206923
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=206923&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 6,7-dihydroxycoumarins
• Alternative Parents: 7-hydroxycoumarins 1-benzopyrans Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Lactones Oxacyclic compounds Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6,7-dihydroxycoumarin - 7-hydroxycoumarin - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Oxacycle - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 6,7-dihydroxycoumarins. These are coumarins bearing two hydroxyl groups at positions 6 and 7 of the coumarin skeleton, respectively.
• 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

• Melt Point(°C): 270°C(dec.)(lit.)
• Molecular Weight: 222.150 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 222.016 Da
• Monoisotopic Mass: 222.016 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 360.000
• 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