5-Ethylpicolinic acid - ≥95% , CAS No.770-08-1

CAS: 770-08-1 Cat. No.: E194990 분자식: C₈H₉NO₂ 분자량: 151.16

GRADE & PURITY ≥95%

Synonyms

2-Ethylpicolinic acid | Picolinic acid, 5-ethyl- | 5-ETHYL-PYRIDINE-2-CARBOXYLIC ACID | 5-ethylpyridine-2-carboxylic acid | 5-Ethyl-2-pyridinecarboxylic acid | BRN 0116862 | 2-Pyridinecarboxylic acid, 5-ethyl-

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

동의어

2-Ethylpicolinic acid | Picolinic acid, 5-ethyl- | 5-ETHYL-PYRIDINE-2-CARBOXYLIC ACID | 5-ethylpyridine-2-carboxylic acid | 5-Ethyl-2-pyridinecarboxylic acid | BRN 0116862 | 2-Pyridinecarboxylic acid, 5-ethyl-

사양 및 순도

≥95%

보관 조건

Store at 2-8°C

배송

Wet ice

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순수함

≥95%

이름과 식별자

• Pubchem Sid: 528761306
• 정식 스마일: CCC1=CN=C(C=C1)C(=O)O
• IUPAC Name: 5-ethylpyridine-2-carboxylic acid
• InChIKey: SHCDHIRSCJOUBW-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO2/c1-2-6-3-4-7(8(10)11)9-5-6/h3-5H,2H2,1H3,(H,10,11)
• 이성체 SMILES: CCC1=CN=C(C=C1)C(=O)O
• 분자량: 151.16
• Reaxy-Rn: 116862
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=116862&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives
        • Level5 Pyridinecarboxylic acids
          • Level6 Pyridine-2-carboxylic acids
            • Level7 5-alkyl-2-carboxypyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Pyridinecarboxylic acids - Pyridine-2-carboxylic acids
• Direct Parent: 5-alkyl-2-carboxypyrimidines
• Alternative Parents: Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-alkyl-2-carboxypyrimidine - Heteroaromatic compound - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - 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 5-alkyl-2-carboxypyrimidines. These are pyrimidine-2-carboxylic acids that carry an alkyl group at the 5-position of the 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

• 끓는점(°C): 306 °C at 760 mmHg
• 녹는점(°C): 94-96 °C
• 분자량: 151.160 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 151.063 Da
• Monoisotopic Mass: 151.063 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 147.000
• 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