Mb07811 - ≥99% , CAS No.852948-13-1

CAS: 852948-13-1 Cat. No.: M1024385 Formula: C₂₈H₃₂ClO₅P Molecular Weight: 515 PubChem CID: 15942005

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

AGONIST

Purity

≥99%

Product Properties

• alogp: 6.9

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
• Alternate CAS: 852948-13-1
• PubChem CID: 15942005
• MeSH Entry Terms: 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
• Molecular Weight: 515

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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