4-Methoxy-1-indanone - ≥98% , CAS No.13336-31-7

CAS: 13336-31-7 Cat. No.: M119749 Summenformel: C₁₀H₁₀O₂ Molekulargewicht: 162.19 EG-Nummer: 853-691-3

GRADE & PURITY ≥98%

Synonyms

BTYSYELHQDGJAB-UHFFFAOYSA-N | 4-Methoxy-2,3-dihydro-1H-inden-1-one | DTXSID00404125 | SCHEMBL165220 | 4-methoxy-2,3-dihydroinden-1-one | 4-methyoxy-indanone | 1H-Inden-1-one, 2,3-dihydro-4-methoxy- | FS-3435 | Z334686332 | 4-METHOXY-INDANONE | AKOS0002238

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

BTYSYELHQDGJAB-UHFFFAOYSA-N | 4-Methoxy-2,3-dihydro-1H-inden-1-one | DTXSID00404125 | SCHEMBL165220 | 4-methoxy-2,3-dihydroinden-1-one | 4-methyoxy-indanone | 1H-Inden-1-one, 2,3-dihydro-4-methoxy- | FS-3435 | Z334686332 | 4-METHOXY-INDANONE | AKOS0002238

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 504763053
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763053
• Kanonisches Lächeln: COC1=CC=CC2=C1CCC2=O
• IUPAC Name: 4-methoxy-2,3-dihydroinden-1-one
• InChIKey: BTYSYELHQDGJAB-UHFFFAOYSA-N
• INCHI: 1S/C10H10O2/c1-12-10-4-2-3-7-8(10)5-6-9(7)11/h2-4H,5-6H2,1H3
• Isomere SMILES: COC1=CC=CC2=C1CCC2=O
• WGK Deutschland: 3
• Molekulargewicht: 162.19
• Reaxy-Rn: 1239523
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1239523&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Indanes
      • Subclass Indanones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Indanes
• Subclass: Indanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanones
• Alternative Parents: Aryl alkyl ketones Anisoles Alkyl aryl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indanone - Aryl alkyl ketone - Aryl ketone - Phenol ether - Anisole - Alkyl aryl ether - Ketone - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as indanones. These are compounds containing an indane ring bearing a ketone group.
• 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

Zugehörige Ziele (menschlich)

ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

Discover Target: ADORA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Siedepunkt (°C): 115-120°C/0.5mmHg
• Schmelzpunkt (°C): 105-107°C
• Molekulargewicht: 162.180 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 162.068 Da
• Monoisotopic Mass: 162.068 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 188.000
• 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