Dodecylphosphate , CAS No.2627-35-2

CAS: 2627-35-2 Cat. No.: D336177 Molecular Weight: 266.3 Beilstein Registry Number: 1710518 EC Number: 220-095-4

Synonyms

ROMOL MAP H | NSC-41919 | Q27890227 | Dodecyl dihydrogen phosphate # | HY-125802 | monolauryl phosphoric acid | Dihydrogen monolauryl phosphate | ETHFAC 102 | F87061 | Lauryl phosphate | NSC-49769 | SY291317 | J-016361 | UNII-0K08L8GE2H | FT-0625574 | mon

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Dodecylphosphate is a lysophosphatidic acid (LPA) receptor ligand which serves as a specific agonist at EDG-4 (LPA2) (EC|50|=700 nM) and antagonist at EDG-7 (LPA3) (K|i|=90 nM).

Specifications

Synonyms

ROMOL MAP H | NSC-41919 | Q27890227 | Dodecyl dihydrogen phosphate # | HY-125802 | monolauryl phosphoric acid | Dihydrogen monolauryl phosphate | ETHFAC 102 | F87061 | Lauryl phosphate | NSC-49769 | SY291317 | J-016361 | UNII-0K08L8GE2H | FT-0625574 | mon

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.

Product Properties

• Ki Data: Lysophosphatidic acid receptor 1: Ki= 1.35 μM (RH7777 rat hepatoma cells); Lysophosphatidic acid receptor 3: Ki= 0.12 μM (RH7777 rat hepatoma cells)

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCOP(=O)(O)O
• IUPAC Name: dodecyl dihydrogen phosphate
• InChIKey: TVACALAUIQMRDF-UHFFFAOYSA-N
• INCHI: 1S/C12H27O4P/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H2,13,14,15)
• Isomeric SMILES: CCCCCCCCCCCCOP(=O)(O)O
• Molecular Weight: 266.3
• Beilstein: 1710518
• Reaxy-Rn: 1710518
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1710518&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic phosphoric acids and derivatives
      • Subclass Phosphate esters
        • Level5 Alkyl phosphates
          • Level6 Monoalkyl phosphates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphoric acids and derivatives
• Subclass: Phosphate esters
• Intermediate Tree Nodes: Alkyl phosphates
• Direct Parent: Monoalkyl phosphates
• Alternative Parents: Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Monoalkyl phosphate - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.
• 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

Associated Targets(Human)

LPAR1 Tchem Lysophosphatidic acid receptor Edg-2 (779 Activities)

Discover Target: LPAR1

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

LPAR2 Tchem Lysophosphatidic acid receptor Edg-4 (418 Activities)

Discover Target: LPAR2

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

LPAR3 Tchem Lysophosphatidic acid receptor Edg-7 (471 Activities)

Discover Target: LPAR3

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

Homo sapiens (32628 Activities)

Explore this target

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

PC-3 (62116 Activities)

Explore this target

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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO, and ethanol. Insoluble in water.
• Refractive Index: n20D1.46
• Boil Point(°C): ~385.5° C at 760 mmHg (Predicted)
• Melt Point(°C): 39-45° C
• Molecular Weight: 266.310 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 12
• Exact Mass: 266.165 Da
• Monoisotopic Mass: 266.165 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 203.000
• 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

References

1. Faping Liu, Yanhong Wang, Xuemei Lang, Gang Li, Shuanshi Fan.  (2024)  Hydrate Formation and Dissociation of Liquid CO2 with Seawater Containing Organic Matters in Sand.  ENERGY & FUELS,      [PMID:] [10.1021/acs.energyfuels.4c02655]