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

사양 및 순도

≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

• 정식 스마일: 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-
• 이성체 SMILES: COC1=CC2=CC=CC=C2/C(=C/C(=O)O)/C3=C1SC=C3
• PubChem CID: 6509858
• MeSH 용어: (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
    • 분류 Cycloheptathiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 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