β-Isatoxime [for Metal Analysis] - ≥98%(HPLC)(T) , CAS No.607-28-3

CAS: 607-28-3 Cat. No.: B152870 Molecular Weight: 162.15 EC Number: 210-132-2 PubChem CID: 69084

GRADE & PURITY ≥98%(HPLC)(T)

Synonyms

I0273 | (3E)-3-(hydroxyimino)-2,3-dihydro-1H-indol-2-one | NSC 9355 | (3E)-1H-indole-2,3-dione 3-oxime | 3-(hydroxyamino)indolin-2-one | AKOS000323410 | (3Z)-1H-Indole-2,3-dione 3-oxime # | 3-(Hydroxyimino)indolin-2-one | HMS547M06 | isatin 3-monooxime |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

I0273 | (3E)-3-(hydroxyimino)-2, 3-dihydro-1H-indol-2-one | NSC 9355 | (3E)-1H-indole-2, 3-dione 3-oxime | 3-(hydroxyamino)indolin-2-one | AKOS000323410 | (3Z)-1H-Indole-2, 3-dione 3-oxime # | 3-(Hydroxyimino)indolin-2-one | HMS547M06 | isatin 3-monooxime |

Specifications & Purity

≥98%(HPLC)(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)(T)

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=C(N2)O)N=O
• IUPAC Name: 3-nitroso-1H-indol-2-ol
• InChIKey: XXIJFHJUUXTXIX-UHFFFAOYSA-N
• INCHI: 1S/C8H6N2O2/c11-8-7(10-12)5-3-1-2-4-6(5)9-8/h1-4,9,11H
• Isomeric SMILES: C1=CC=C2C(=C1)C(=C(N2)O)N=O
• RTECS: NL7980000
• PubChem CID: 69084
• Molecular Weight: 162.15
• Reaxy-Rn: 1527566

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 Substituted pyrroles Benzenoids Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds C-nitroso compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxyindole - Indole - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Organic nitroso compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - C-nitroso compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen 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

Associated Targets(Human)

CES1 Tchem Acyl coenzyme A:cholesterol acyltransferase (1029 Activities)

Discover Target: CES1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

ALS Acetolactate synthase (354 Activities)

Discover Target: ALS

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 214 °C
• Molecular Weight: 162.150 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 162.043 Da
• Monoisotopic Mass: 162.043 Da
• Topological Polar Surface Area: 65.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 186.000
• 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