Caleprunin B , CAS No.17249-61-5

CAS: 17249-61-5 Cat. No.: C1334113 분자식: C₁₂H₁₂O₄ 분자량: 220.22

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

보관 조건

Store at -20°C

배송

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작업 유형

INHIBITOR

이름과 식별자

• 정식 스마일: CC(=O)C1=CC2=CC(=C(C=C2O1)OC)OC
• IUPAC Name: 1-(5,6-dimethoxy-1-benzofuran-2-yl)ethanone
• InChIKey: PBFSOUHYSIPPGH-UHFFFAOYSA-N
• INCHI: 1S/C12H12O4/c1-7(13)9-4-8-5-11(14-2)12(15-3)6-10(8)16-9/h4-6H,1-3H3
• 분자량: 220.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Aryl alkyl ketones Anisoles Alkyl aryl ethers Heteroaromatic compounds Furans Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuran - Anisole - Aryl ketone - Aryl alkyl ketone - Alkyl aryl ether - Benzenoid - Furan - Heteroaromatic compound - Ketone - Ether - Oxacycle - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
• 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

화학 및 물리적 특성

• 분자량: 220.220 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 220.074 Da
• Monoisotopic Mass: 220.074 Da
• Topological Polar Surface Area: 48.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 266.000
• 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