4-Ethynylpyridin-2-amine - ≥96% , CAS No.1094679-27-2

CAS: 1094679-27-2 Cat. No.: E729946 분자식: C₇H₆N₂ 분자량: 118.14 EC 번호: 839-157-2 PubChem CID: 21097262

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

사양 및 순도

≥96%

보관 조건

Room temperature

순수함

≥96%

이름과 식별자

• 정식 스마일: C#CC1=CC(=NC=C1)N
• IUPAC Name: 4-ethynylpyridin-2-amine
• InChIKey: IVHOXQCVRPYIDC-UHFFFAOYSA-N
• INCHI: 1S/C7H6N2/c1-2-6-3-4-9-7(8)5-6/h1,3-5H,(H2,8,9)
• 이성체 SMILES: C#CC1=CC(=NC=C1)N
• PubChem CID: 21097262
• 분자량: 118.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Pyridines and derivatives
      • Subclass Aminopyridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Pyridines and derivatives
• Subclass: Aminopyridines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminopyridines and derivatives
• Alternative Parents: Imidolactams Heteroaromatic compounds Azacyclic compounds Acetylides Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyridine - Imidolactam - Heteroaromatic compound - Acetylide - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine 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: 118.140 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 118.053 Da
• Monoisotopic Mass: 118.053 Da
• Topological Polar Surface Area: 38.900 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 133.000
• 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