6-(Diethylamino)-2,3-dihydrophthalazine-1,4-dione - ≥95% , CAS No.29415-71-2

CAS: 29415-71-2 Cat. No.: D169337 Molecular Weight: 233.272 EC Number: 683-726-6

GRADE & PURITY ≥95%

Synonyms

6-(Diethylamino)phthalazine-1,4-diol | STK408922 | SCHEMBL3780116 | HMS1547I17 | SR-01000448030-1 | 6-(diethylamino)-2,3-dihydro-1 ,4-phthalazinedione | 6-(diethylamino)-2,3-dihydrophthalazine-1,4-dione | SR-01000448030 | 6-(diethylamino)-2,3-dihydro-1,4-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

6-(Diethylamino)phthalazine-1, 4-diol | STK408922 | SCHEMBL3780116 | HMS1547I17 | SR-01000448030-1 | 6-(diethylamino)-2, 3-dihydro-1 , 4-phthalazinedione | 6-(diethylamino)-2, 3-dihydrophthalazine-1, 4-dione | SR-01000448030 | 6-(diethylamino)-2, 3-dihydro-1, 4-

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488191066
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191066
• Canonical Smiles: CCN(CC)C1=CC2=C(C=C1)C(=O)NNC2=O
• IUPAC Name: 6-(diethylamino)-2,3-dihydrophthalazine-1,4-dione
• InChIKey: WNYLSNZNCJLARI-UHFFFAOYSA-N
• INCHI: 1S/C12H15N3O2/c1-3-15(4-2)8-5-6-9-10(7-8)12(17)14-13-11(9)16/h5-7H,3-4H2,1-2H3,(H,13,16)(H,14,17)
• Isomeric SMILES: CCN(CC)C1=CC2=C(C=C1)C(=O)NNC2=O
• Molecular Weight: 233.272
• Reaxy-Rn: 614831
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=614831&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Phthalazines
          • Level6 Phthalazinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Phthalazines
• Direct Parent: Phthalazinones
• Alternative Parents: Dialkylarylamines Pyridazinones Benzenoids Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalazinone - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Pyridazinone - Pyridazine - Benzenoid - Heteroaromatic compound - Lactam - Tertiary amine - Azacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalazinones. These are compounds containing a phthalazine bearing a ketone 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

• Molecular Weight: 233.270 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 233.116 Da
• Monoisotopic Mass: 233.116 Da
• Topological Polar Surface Area: 61.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 315.000
• 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