Mb07811 - ≥99% , CAS No.852948-13-1

CAS: 852948-13-1 Cat. No.: M1024385 Summenformel: C₂₈H₃₂ClO₅P Molekulargewicht: 515 PubChem CID: 15942005

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Spezifikationen & Reinheit

≥99%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

AGONIST

Reinheit

≥99%

Produkteigenschaften

• ALogP: 6.9

Namen und Kennungen

• Kanonisches Lächeln: CC1=CC(=CC(=C1CC2=CC(=C(C=C2)O)C(C)C)C)OCP3(=O)OCCC(O3)C4=CC(=CC=C4)Cl
• IUPAC Name: 4-[[4-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2\u03bb5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
• InChIKey: LGGPZDRLTDGYSQ-JADSYQMUSA-N
• INCHI: 1S/C28H32ClO5P/c1-18(2)25-14-21(8-9-27(25)30)15-26-19(3)12-24(13-20(26)4)32-17-35(31)33-11-10-28(34-35)22-6-5-7-23(29)16-22/h5-9,12-14,16,18,28,30H,10-11,15,17H2,1-4H3/t28-,35+/m0/s1
• Isomere SMILES: CC1=CC(=CC(=C1CC2=CC(=C(C=C2)O)C(C)C)C)OC[P@@]3(=O)OCC[C@H](O3)C4=CC(=CC=C4)Cl
• Alternative CAS-Nummer: 852948-13-1
• PubChem CID: 15942005
• MeSH-Eintrag: 2-((3,5-dimethyl-4-(4'-hydroxy-3'-isopropylbenzyl)phenoxy)methyl)-4-(3-chlorophenyl)-2-oxido(1,3,2)dioxaphosphonane;MB 07811;MB-07811;MB07811;VK2809
• Molekulargewicht: 515

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Cumenes Phenylpropanes m-Xylenes Phenoxy compounds Phenol ethers 1-hydroxy-2-unsubstituted benzenoids Chlorobenzenes Dialkyl alkylphosphonates Aryl chlorides Phosphonic acid esters Oxacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Organooxygen compounds Organophosphorus compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Cumene - Phenylpropane - Phenoxy compound - Phenol ether - M-xylene - Xylene - Chlorobenzene - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Dialkyl alkylphosphonate - Phenol - Phosphonic acid diester - Aryl chloride - Aryl halide - Phosphonic acid ester - Organophosphonic acid derivative - Organoheterocyclic compound - Oxacycle - Organophosphorus compound - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 515.000 g/mol
• XLogP3: 6.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 514.168 Da
• Monoisotopic Mass: 514.168 Da
• Topological Polar Surface Area: 65.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 707.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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