Indigotin - CP, ≥85% , CAS No.482-89-3

CAS: 482-89-3 Cat. No.: I104182 Molecular Weight: 262.26 Beilstein Registry Number: 88275 EC Number: 207-586-9

GRADE & PURITY CP, ≥85%

Synonyms

(2E)-2-(3-oxoindolin-2-ylidene)indolin-3-one | (2E)-2,2'-biindole-3,3'(1H,1'H)-dione | .DELTA.2,2'-Bipseudoindoxyl | indigo B | 2001554-70-5 | CI 73000 [INCI] | CI Vat Blue 1 | D&C Blue No. 6 [II] | NSC-8645 | SCHEMBL56085 | SMR000857361 | C.I. 73000 | Di

Storage

Desiccated,Room temperature

Shipped In

Normal

Specifications

Synonyms

(2E)-2-(3-oxoindolin-2-ylidene)indolin-3-one | (2E)-2, 2'-biindole-3, 3'(1H, 1'H)-dione | .DELTA.2, 2'-Bipseudoindoxyl | indigo B | 2001554-70-5 | CI 73000 [INCI] | CI Vat Blue 1 | D&C Blue No. 6 [II] | NSC-8645 | SCHEMBL56085 | SMR000857361 | C.I. 73000 | Di

Specifications & Purity

CP, ≥85%

Storage

Desiccated, Room temperature

Shipped In

Normal

Grade

CP

Purity

≥85%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=C(N2)C3=NC4=CC=CC=C4C3=O)O
• IUPAC Name: 2-(3-hydroxy-1H-indol-2-yl)indol-3-one
• InChIKey: QQILFGKZUJYXGS-UHFFFAOYSA-N
• INCHI: 1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17,19H
• Isomeric SMILES: C1=CC=C2C(=C1)C(=C(N2)C3=NC4=CC=CC=C4C3=O)O
• WGK Germany: 1
• RTECS: DU2988400
• Molecular Weight: 262.26
• Beilstein: 88275
• Reaxy-Rn: 37935110
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37935110&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Hydroxyindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Hydroxyindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxyindoles
• Alternative Parents: Indoles Aryl ketones Substituted pyrroles Benzenoids Heteroaromatic compounds Ketimines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxyindole - Indole - Aryl ketone - Benzenoid - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Ketimine - Ketone - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Imine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl 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

• Flash Point(°F): >428℉
• Flash Point(°C): >220℃
• Melt Point(°C): 390-392°C
• Molecular Weight: 262.260 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 262.074 Da
• Monoisotopic Mass: 262.074 Da
• Topological Polar Surface Area: 65.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 448.000
• 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

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