Phosphoramidic acid, (3,4-dimethoxyphenethyl)-, diethyl ester , CAS No.7761-63-9

CAS: 7761-63-9 Cat. No.: P999525 Molecular Weight: 317.320

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOP(=O)(NCCC1=CC(=C(C=C1)OC)OC)OCC
• IUPAC Name: N-diethoxyphosphoryl-2-(3,4-dimethoxyphenyl)ethanamine
• InChIKey: VUYGHHAMISYIPK-UHFFFAOYSA-N
• INCHI: 1S/C14H24NO5P/c1-5-19-21(16,20-6-2)15-10-9-12-7-8-13(17-3)14(11-12)18-4/h7-8,11H,5-6,9-10H2,1-4H3,(H,15,16)
• Molecular Weight: 317.320

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phosphoric diester monoamides Phenoxy compounds Anisoles Alkyl aryl ethers Organic phosphoramides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dimethoxybenzene - O-dimethoxybenzene - Phenoxy compound - Anisole - Phenol ether - Phosphoric diester monoamide - Alkyl aryl ether - Organic phosphoric acid derivative - Phosphoric acid ester - Organic phosphoric acid amide - Ether - Organic oxygen compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy 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: 317.320 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 317.139 Da
• Monoisotopic Mass: 317.139 Da
• Topological Polar Surface Area: 66.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 318.000
• 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