4D-083 - ≥97% , CAS No.87769-56-0

CAS: 87769-56-0 Cat. No.: D1286702 분자식: C₁₁H₉N₃O₂ 분자량: 215.21 PubChem CID: 1475328

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

사양 및 순도

≥97%

보관 조건

Room temperature

배송

Normal

순수함

≥97%

이름과 식별자

• 정식 스마일: C1=CC=C(C=C1)C2=NNC(=O)C(=C2)C(=O)N
• IUPAC Name: 6-oxo-3-phenyl-1H-pyridazine-5-carboxamide
• InChIKey: MNHJGWMXKBMNTD-UHFFFAOYSA-N
• INCHI: 1S/C11H9N3O2/c12-10(15)8-6-9(13-14-11(8)16)7-4-2-1-3-5-7/h1-6H,(H2,12,15)(H,14,16)
• 이성체 SMILES: C1=CC=C(C=C1)C2=NNC(=O)C(=C2)C(=O)N
• PubChem CID: 1475328
• 분자량: 215.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Diazines
      • Subclass Pyridazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridazines
• Alternative Parents: Pyridazinones Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyridazine - Pyridazinone - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - Primary carboxylic acid amide - Lactam - Carboxamide group - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl 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

화학 및 물리적 특성

• 분자량: 215.210 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 215.069 Da
• Monoisotopic Mass: 215.069 Da
• Topological Polar Surface Area: 84.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 379.000
• 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