Ethyl 2,4-dimethylnicotinate - ≥96% , CAS No.37669-78-6

CAS: 37669-78-6 Cat. No.: E124725 분자식: C₁₀H₁₃NO₂ 분자량: 179.22 Beilstein Registry Number: 133910

GRADE & PURITY ≥96%

Synonyms

MFCD00051962 | CL0003 | ethyl 2,4-dimethylnicotinate | J-520671 | SB21144 | DIZHKKYVLBSXAW-UHFFFAOYSA-N | 3-Pyridinecarboxylic acid, 2,4-dimethyl-, ethyl ester | DTXSID40352974 | FT-0625891 | 2,4-Dimethylpyridine-3-carboxylic acid ethyl ester | 2,4-Dimeth

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

MFCD00051962 | CL0003 | ethyl 2,4-dimethylnicotinate | J-520671 | SB21144 | DIZHKKYVLBSXAW-UHFFFAOYSA-N | 3-Pyridinecarboxylic acid, 2,4-dimethyl-, ethyl ester | DTXSID40352974 | FT-0625891 | 2,4-Dimethylpyridine-3-carboxylic acid ethyl ester | 2,4-Dimeth

사양 및 순도

≥96%

보관 조건

Room temperature

배송

Normal

순수함

≥96%

이름과 식별자

Pubchem Sid

488191339

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488191339

정식 스마일

CCOC(=O)C1=C(C=CN=C1C)C

IUPAC Name

ethyl 2,4-dimethylpyridine-3-carboxylate

InChIKey

DIZHKKYVLBSXAW-UHFFFAOYSA-N

INCHI

1S/C10H13NO2/c1-4-13-10(12)9-7(2)5-6-11-8(9)3/h5-6H,4H2,1-3H3

이성체 SMILES

CCOC(=O)C1=C(C=CN=C1C)C

분자량

179.22

Beilstein

133910

Reaxy-Rn

133910

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=133910&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: Methylpyridines Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Methylpyridine - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen 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

• 굴절률: 1.498
• 끓는점(°C): 116-118°C/10mm
• 분자량: 179.220 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 179.095 Da
• Monoisotopic Mass: 179.095 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 182.000
• 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