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

CAS: 18514-84-6 Cat. No.: C191733 분자식: C₈H₆N₂O 분자량: 146.15 EC 번호: 808-973-0

등급 & 순도 ≥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

사양

동의어

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

사양 및 순도

≥95%

보관 조건

Room temperature

배송

Normal

순수함

≥95%

이름과 식별자

정식 스마일

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)

이성체 SMILES

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

대체 CAS

875-66-1

분자량

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
    • 분류 Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 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