Bucumolol - ≥95% , CAS No.58409-59-9

CAS: 58409-59-9 Cat. No.: B1064702 Molecular Weight: 305.37 PubChem CID: 169787

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C2C=CC(=O)OC2=C(C=C1)OCC(CNC(C)(C)C)O
• IUPAC Name: 8-[3-(tert-butylamino)-2-hydroxypropoxy]-5-methylchromen-2-one
• InChIKey: CIJVBYRUFLGDHY-UHFFFAOYSA-N
• INCHI: 1S/C17H23NO4/c1-11-5-7-14(16-13(11)6-8-15(20)22-16)21-10-12(19)9-18-17(2,3)4/h5-8,12,18-19H,9-10H2,1-4H3
• Isomeric SMILES: CC1=C2C=CC(=O)OC2=C(C=C1)OCC(CNC(C)(C)C)O
• PubChem CID: 169787
• Molecular Weight: 305.37

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 Pyranones and derivatives Alkyl aryl ethers Benzenoids Heteroaromatic compounds Secondary alcohols Lactones 1,2-aminoalcohols Oxacyclic compounds Dialkylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Alkyl aryl ether - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Lactone - 1,2-aminoalcohol - Secondary alcohol - Oxacycle - Organoheterocyclic compound - Ether - Secondary aliphatic amine - Secondary amine - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Hydrocarbon derivative - Alcohol - 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: 305.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 305.163 Da
• Monoisotopic Mass: 305.163 Da
• Topological Polar Surface Area: 67.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 415.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1