CID 6509858 - ≥98% , CAS No.98320-39-9

CAS: 98320-39-9 Cat. No.: C941224 PubChem CID: 6509858

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

仕様と純度

≥98%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

純度

≥98%

名前と識別子

カノニカル・スマイル

COC1=CC2=CC=CC=C2C(=CC(=O)O)C3=C1SC=C3

IUPAC Name

(2Z)-2-(8-methoxy-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene)acetic acid

InChIKey

XIKRQPKFOKKGGW-LCYFTJDESA-N

INCHI

1S/C16H12O3S/c1-19-14-8-10-4-2-3-5-11(10)13(9-15(17)18)12-6-7-20-16(12)14/h2-9H,1H3,(H,17,18)/b13-9-

異性体SMILES

COC1=CC2=CC=CC=C2/C(=C/C(=O)O)/C3=C1SC=C3

PubChem CID

6509858

MeSH用語

(10-methoxy-4H-benzo(4,5)cyclohepta(1,2-b)thiophene-4-ylidene)acetic acid;10-MBCTYA;IX 207,887;IX 207-887;IX-207,887;IX-207-887

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Cycloheptathiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Cycloheptathiophenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cycloheptathiophenes
• Alternative Parents: Benzenoids Thiophenes Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cycloheptathiophene - Benzenoid - Heteroaromatic compound - Thiophene - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as cycloheptathiophenes. These are polycyclic compounds containing a thiophene ring fused to a 7 member carbocyclic moiety. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur 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

化学的性質と物理的性質

• 分子量: 284.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 284.051 Da
• Monoisotopic Mass: 284.051 Da
• Topological Polar Surface Area: 74.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 455.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1