3-Hydroxyisoquinoline - ≥99% , CAS No.7651-81-2

CAS: 7651-81-2 Cat. No.: H102311 Formule: C₉H₇NO Poids moléculaire: 145.16 Numéro CE: 624-369-8

GRADE & PURITY ≥99%

Synonyms

2H-3-isoquinolone | AM20061495 | Z1203731786 | P10536 | H1451 | isoquinolinium-3-oxide | 3-Hydroxyisoquinoline, 99% | PB24595 | DTXSID20997882 | FT-0615844 | 2,3-dihydroisoquinolin-3-one | Isoquinolin-3-ol | isoquinolin-3-ol;3-Hydroxyisoquinoline | AKOS00

Storage

Room temperature

Shipped In

Normal

Vue d’ensemble

Two excited state proton transfer mechanisms of 3-hydroxyisoquinoline (3HIQ) in cyclohexane and acetic acid has been investigated by time-dependent density functional theory (TDDFT).Spectral and photo physical properties of 3-HIQ in various protic/aprotic solvents were studied.Phototautomerization of 3-HIQ has been reported.[2] Oxo-hydroxy tautomerism and phototautomerism of 3-HIQ has been studied using the matrix-isolation technique.

Specifications

Synonymes

2H-3-isoquinolone | AM20061495 | Z1203731786 | P10536 | H1451 | isoquinolinium-3-oxide | 3-Hydroxyisoquinoline, 99% | PB24595 | DTXSID20997882 | FT-0615844 | 2,3-dihydroisoquinolin-3-one | Isoquinolin-3-ol | isoquinolin-3-ol;3-Hydroxyisoquinoline | AKOS00

Spécifications et pureté

≥99%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥99%

Noms et identifiants

• Sourires canoniques: C1=CC2=CC(=O)NC=C2C=C1
• IUPAC Name: 2H-isoquinolin-3-one
• InChIKey: GYPOFOQUZZUVQL-UHFFFAOYSA-N
• INCHI: 1S/C9H7NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-6H,(H,10,11)
• Isomères SMILES: C1=CC2=CC(=O)NC=C2C=C1
• WGK Allemagne: 3
• Poids moléculaire: 145.16
• Reaxy-Rn: 114638
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=114638&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Pyridinones Benzenoids Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Pyridinone - Benzenoid - Pyridine - Heteroaromatic compound - Lactam - Azacycle - 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 isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• 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

Propriétés chimiques et physiques

• Solubilité: insouble in water
• Point de fusion (°C): 192-194°C
• Poids moléculaire: 145.160 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 145.053 Da
• Monoisotopic Mass: 145.053 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 318.000
• 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

Foire aux questions

How should this product be stored?

Store at room temperature.

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 7651-81-2, the molecular formula is C9H7NO, and the molecular weight is 145.16 g/mol. InChIKey GYPOFOQUZZUVQL-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.