1,4-Bis(isopropylamino)anthraquinone - ≥95% , CAS No.14233-37-5

CAS: 14233-37-5 Cat. No.: U167251 Molecular Weight: 322.4 EC Number: 238-101-9 PubChem CID: 61719

GRADE & PURITY ≥95%

Synonyms

REACTIVEBLUE4 | NEH7L3Y1P1 | Tox21_300781 | Anthraquinone,4-bis(isopropylamino)- | MFCD00045353 | Anthraquinone, 1,4-bis(isopropylamino)- | CI SOLVENT BLUE 36 | DTXCID0021250 | 1,4-Bis(isopropylamino)anthracene-9,10-dione | Unisol Blue AS, for microscopy

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

REACTIVEBLUE4 | NEH7L3Y1P1 | Tox21_300781 | Anthraquinone, 4-bis(isopropylamino)- | MFCD00045353 | Anthraquinone, 1, 4-bis(isopropylamino)- | CI SOLVENT BLUE 36 | DTXCID0021250 | 1, 4-Bis(isopropylamino)anthracene-9, 10-dione | Unisol Blue AS, for microscopy

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488183528
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183528
• Canonical Smiles: CC(C)NC1=C2C(=C(C=C1)NC(C)C)C(=O)C3=CC=CC=C3C2=O
• IUPAC Name: 1,4-bis(propan-2-ylamino)anthracene-9,10-dione
• InChIKey: BLFZMXOCPASACY-UHFFFAOYSA-N
• INCHI: 1S/C20H22N2O2/c1-11(2)21-15-9-10-16(22-12(3)4)18-17(15)19(23)13-7-5-6-8-14(13)20(18)24/h5-12,21-22H,1-4H3
• Isomeric SMILES: CC(C)NC1=C2C(=C(C=C1)NC(C)C)C(=O)C3=CC=CC=C3C2=O
• PubChem CID: 61719
• Molecular Weight: 322.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Anthracenes
      • Subclass Anthraquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Anthracenes
• Subclass: Anthraquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthraquinones
• Alternative Parents: Aryl ketones Secondary alkylarylamines Vinylogous amides Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 9,10-anthraquinone - Anthraquinone - Aryl ketone - Secondary aliphatic/aromatic amine - Vinylogous amide - Ketone - Secondary amine - Amine - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
• 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

• Melt Point(°C): 170 - 172 °C
• Molecular Weight: 322.400 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 322.168 Da
• Monoisotopic Mass: 322.168 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 444.000
• 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