3-Ethoxyisonicotinic acid - ≥95% , CAS No.78790-88-2

CAS: 78790-88-2 Cat. No.: E195068 분자식: C₈H₉NO₃ 분자량: 167.16

등급 & 순도 ≥95%

Synonyms

3-ethoxypyridine-4-carboxylic acid

Storage

Room temperature

Shipped In

Normal

사양

동의어

3-ethoxypyridine-4-carboxylic acid

사양 및 순도

≥95%

보관 조건

Room temperature

배송

Normal

순수함

≥95%

이름과 식별자

Pubchem Sid

528758355

정식 스마일

CCOC1=C(C=CN=C1)C(=O)O

IUPAC Name

3-ethoxypyridine-4-carboxylic acid

InChIKey

QCLRSXUNLYWRRG-UHFFFAOYSA-N

INCHI

1S/C8H9NO3/c1-2-12-7-5-9-4-3-6(7)8(10)11/h3-5H,2H2,1H3,(H,10,11)

이성체 SMILES

CCOC1=C(C=CN=C1)C(=O)O

분자량

167.16

Reaxy-Rn

4981705

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4981705&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Alkyl aryl ethers Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Alkyl aryl ether - Heteroaromatic compound - Azacycle - Ether - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid 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: 167.160 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 167.058 Da
• Monoisotopic Mass: 167.058 Da
• Topological Polar Surface Area: 59.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 160.000
• 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