2，7-Diaminophenanthrene-9，10-dione - ≥95% , CAS No.49546-41-0

CAS: 49546-41-0 Cat. No.: D768430 Molecular Weight: 238.24 PubChem CID: 1980698

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1N)C(=O)C(=O)C3=C2C=CC(=C3)N
• IUPAC Name: 2,7-diaminophenanthrene-9,10-dione
• InChIKey: FIPYLFQPDJPOKA-UHFFFAOYSA-N
• INCHI: 1S/C14H10N2O2/c15-7-1-3-9-10-4-2-8(16)6-12(10)14(18)13(17)11(9)5-7/h1-6H,15-16H2
• Isomeric SMILES: C1=CC2=C(C=C1N)C(=O)C(=O)C3=C2C=CC(=C3)N
• PubChem CID: 1980698
• Molecular Weight: 238.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenanthrenes and derivatives
      • Subclass Phenanthraquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenanthrenes and derivatives
• Subclass: Phenanthraquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthraquinones
• Alternative Parents: Hydrophenanthrenes Naphthalenes O-quinones Aryl ketones Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenanthraquinone - Hydrophenanthrene - Naphthalene - Aryl ketone - Quinone - O-quinone - Ketone - Organic oxide - Hydrocarbon derivative - Primary amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organopnictogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenanthraquinones. These are phenanthrene derivatives containing two ketone groups at position C9 and C10, respectively.
• 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: 238.240 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 238.074 Da
• Monoisotopic Mass: 238.074 Da
• Topological Polar Surface Area: 86.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 346.000
• 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