F1018-0035 , CAS No.5651-23-0

CAS: 5651-23-0 Cat. No.: F1262176 Molecular Weight: 302.32

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C(=O)C2=CC3=C(C=CC(=C3)OC)OC2=O
• IUPAC Name: 6-methoxy-3-(4-methylpiperazine-1-carbonyl)chromen-2-one
• InChIKey: CXAFKWCZNCUCSD-UHFFFAOYSA-N
• INCHI: 1S/C16H18N2O4/c1-17-5-7-18(8-6-17)15(19)13-10-11-9-12(21-2)3-4-14(11)22-16(13)20/h3-4,9-10H,5-8H2,1-2H3
• Molecular Weight: 302.32

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Anisoles Pyranones and derivatives N-methylpiperazines Alkyl aryl ethers Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Lactones Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Anisole - Alkyl aryl ether - Pyranone - N-methylpiperazine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Pyran - Benzenoid - Heteroaromatic compound - Tertiary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxamide group - Lactone - Organoheterocyclic compound - Azacycle - Oxacycle - Ether - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organopnictogen compound - Organooxygen compound - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• 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: 302.320 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 302.127 Da
• Monoisotopic Mass: 302.127 Da
• Topological Polar Surface Area: 59.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 483.000
• 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