3-(2'-Spiroadamantane)-4-methoxy-4-(3''-phosphoryloxy)phenyl-1,2-dioxetane - ≥99% , CAS No.122341-56-4

CAS: 122341-56-4 Cat. No.: S398677 Molecular Weight: 382.35

GRADE & PURITY ≥99%

Synonyms

AC-24644 | [3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] dihydrogen phosphate | Lumi-Phos Plus | (3-{3'-methoxyspiro[adamantane-2,2'-[1,4]dioxetan]-3'-yl}phenoxy)phosphonic acid | 4-Methoxy-4-(3-phosphatephenyl)spiro(1,2-dioxetane)-3,2'-ada

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

AC-24644 | [3-(3'-methoxyspiro[adamantane-2, 4'-dioxetane]-3'-yl)phenyl] dihydrogen phosphate | Lumi-Phos Plus | (3-{3'-methoxyspiro[adamantane-2, 2'-[1, 4]dioxetan]-3'-yl}phenoxy)phosphonic acid | 4-Methoxy-4-(3-phosphatephenyl)spiro(1, 2-dioxetane)-3, 2'-ada

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.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504753912
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753912
• Canonical Smiles: COC1(C2(C3CC4CC(C3)CC2C4)OO1)C5=CC(=CC=C5)OP(=O)(O)O
• IUPAC Name: [3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] dihydrogen phosphate
• InChIKey: XYIPYISRNJUPBA-UHFFFAOYSA-N
• INCHI: 1S/C18H23O7P/c1-22-18(13-3-2-4-16(10-13)23-26(19,20)21)17(24-25-18)14-6-11-5-12(8-14)9-15(17)7-11/h2-4,10-12,14-15H,5-9H2,1H3,(H2,19,20,21)
• Isomeric SMILES: COC1(C2(C3CC4CC(C3)CC2C4)OO1)C5=CC(=CC=C5)OP(=O)(O)O
• Molecular Weight: 382.35
• Reaxy-Rn: 45588697
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=45588697&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic phosphoric acids and derivatives
      • Subclass Phosphate esters
        • Level5 Aryl phosphates
          • Level6 Aryl phosphomonoesters
            • Level7 Phenyl phosphates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphoric acids and derivatives
• Subclass: Phosphate esters
• Intermediate Tree Nodes: Aryl phosphates - Aryl phosphomonoesters
• Direct Parent: Phenyl phosphates
• Alternative Parents: Benzylethers Phenoxy compounds Dioxetanes Dialkyl peroxides Oxacyclic compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl phosphate - Benzylether - Phenoxy compound - Benzenoid - Monocyclic benzene moiety - Dialkyl peroxide - 1,2-dioxetane - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl phosphates. These are aromatic organooxygen compounds containing a phosphate group, which is O-esterified with a phenyl 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

Chemical and Physical Properties

• Refractive Index: 1.618
• Flash Point(°C): 285.6ºC
• Boil Point(°C): 548.6ºC at 760 mmHg
• Molecular Weight: 382.300 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 382.118 Da
• Monoisotopic Mass: 382.118 Da
• Topological Polar Surface Area: 94.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 591.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Jie-Xian Dong, Zhen-Feng Li, Hong-Tao Lei, Yuan-Ming Sun, Frédéric Ducancel, Zhen-Lin Xu, Jean-Claude Boulain, Jin-Yi Yang, Yu-Dong Shen, Hong Wang.  (2012)  Development of a single-chain variable fragment-alkaline phosphatase fusion protein and a sensitive direct competitive chemiluminescent enzyme immunoassay for detection of ractopamine in pork.  ANALYTICA CHIMICA ACTA,      [PMID:22769009] [10.1016/j.aca.2012.05.033]