1,4-Dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid - ≥96% , CAS No.694507-52-3

CAS: 694507-52-3 Cat. No.: D1365598 Molecular Weight: 216.2 EC Number: 154-234-4 PubChem CID: 776480

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C1C2=C(NN=C2C3=CC=CC=C3O1)C(=O)O
• IUPAC Name: 2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid
• InChIKey: LCCZBCRICIYZCV-UHFFFAOYSA-N
• INCHI: 1S/C11H8N2O3/c14-11(15)10-7-5-16-8-4-2-1-3-6(8)9(7)12-13-10/h1-4H,5H2,(H,12,13)(H,14,15)
• Isomeric SMILES: C1C2=C(NN=C2C3=CC=CC=C3O1)C(=O)O
• PubChem CID: 776480
• Molecular Weight: 216.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzopyrans
• Alternative Parents: Pyrazole carboxylic acids and derivatives Alkyl aryl ethers Benzenoids Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzopyran - Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Alkyl aryl ether - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Azacycle - Oxacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
• 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: 216.190 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 216.053 Da
• Monoisotopic Mass: 216.053 Da
• Topological Polar Surface Area: 75.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 297.000
• 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