Cinnolin-4(1H)-one - ≥95% , CAS No.18514-84-6

CAS: 18514-84-6 Cat. No.: C191733 Fórmula: C₈H₆N₂O Peso molecular: 146.15 Número CE: 808-973-0

GRAU & PUREZA ≥95%

Synonyms

MLS000760649 | cid_16196864 | Q17167926 | UFMBERDMCRCVSM-UHFFFAOYSA-N | 1-DE(2-HYDROXYETHYL)METRONIDAZOLE-1-ACETIC ACID | EN300-35427 | A810330 | DS-0632 | SY110549 | MFCD00956158 | UNII-KUS8838BCK | (4-Hydroxy)cinnoline | NSC81669 | NSC-81669 | AKOS00026

Storage

Room temperature

Shipped In

Normal

Especificações

Sinónimos

MLS000760649 | cid_16196864 | Q17167926 | UFMBERDMCRCVSM-UHFFFAOYSA-N | 1-DE(2-HYDROXYETHYL)METRONIDAZOLE-1-ACETIC ACID | EN300-35427 | A810330 | DS-0632 | SY110549 | MFCD00956158 | UNII-KUS8838BCK | (4-Hydroxy)cinnoline | NSC81669 | NSC-81669 | AKOS00026

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥95%

Nomes e identificadores

Sorrisos canónicos

C1=CC=C2C(=C1)C(=O)C=NN2

IUPAC Name

1H-cinnolin-4-one

InChIKey

UFMBERDMCRCVSM-UHFFFAOYSA-N

INCHI

1S/C8H6N2O/c11-8-5-9-10-7-4-2-1-3-6(7)8/h1-5H,(H,10,11)

SMILES isoméricas

C1=CC=C2C(=C1)C(=O)C=NN2

CAS alternativo

875-66-1

Peso molecular

146.15

Reaxy-Rn

118882

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=118882&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnolines
• Alternative Parents: Pyridazines and derivatives Benzenoids Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cinnoline - Benzenoid - Pyridazine - Heteroaromatic compound - Vinylogous amide - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as cinnolines. These are organic aromatic compounds containing a benzene fused to a pyridazine ring.
• 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

Propriedades químicas e físicas

• Peso molecular: 146.150 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 146.048 Da
• Monoisotopic Mass: 146.048 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 200.000
• 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