Bunaprolast - ≥98% , CAS No.99107-52-5

CAS: 99107-52-5 Cat. No.: B1349248 PubChem CID: 68730

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Tipo di azione

INHIBITOR

Purezza

≥98%

Nomi e identificatori

• Sorrisi canonici: CCCCC1=C(C2=CC=CC=C2C(=C1)OC)OC(=O)C
• IUPAC Name: (2-butyl-4-methoxynaphthalen-1-yl) acetate
• InChIKey: XKKGMVDIONCFKP-UHFFFAOYSA-N
• INCHI: 1S/C17H20O3/c1-4-5-8-13-11-16(19-3)14-9-6-7-10-15(14)17(13)20-12(2)18/h6-7,9-11H,4-5,8H2,1-3H3
• Isomeri SMILES: CCCCC1=C(C2=CC=CC=C2C(=C1)OC)OC(=O)C
• CAS alternativo: 99107-52-5
• PubChem CID: 68730
• Termini MeSH: 1-acetoxy-2-n-butyl-4-methoxynaphthalene;bunaprolast;U 66,858;U 66858;U-66,858;U-66858

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Anisoles Alkyl aryl ethers Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Anisole - Alkyl aryl ether - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homopolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists 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

Proprietà chimiche e fisiche

• Peso molecolare: 272.340 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 272.141 Da
• Monoisotopic Mass: 272.141 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 315.000
• 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