3-Ethoxy-5-methyl-1H-pyrazole - ≥95% , CAS No.3201-21-6

CAS: 3201-21-6 Cat. No.: E697360 분자식: C₆H₁₀N₂O 분자량: 126.16 EC 번호: 860-649-8 PubChem CID: 316286

등급 & 순도 ≥95%

Synonyms

1H-Pyrazole, 3-Ethoxy-5-Methyl- | 3-Methyl-5-Ethoxypyrazole

Storage

Store at 2-8°C

Shipped In

Wet ice

사양

동의어

1H-Pyrazole, 3-Ethoxy-5-Methyl- | 3-Methyl-5-Ethoxypyrazole

사양 및 순도

≥95%

보관 조건

Store at 2-8°C

배송

Wet ice

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순수함

≥95%

제품 특성

ALogP

1.3

이름과 식별자

정식 스마일

CCOC1=NNC(=C1)C

IUPAC Name

3-ethoxy-5-methyl-1H-pyrazole

InChIKey

HXEKEMXHIRHCED-UHFFFAOYSA-N

INCHI

1S/C6H10N2O/c1-3-9-6-4-5(2)7-8-6/h4H,3H2,1-2H3,(H,7,8)

이성체 SMILES

CCOC1=NNC(=C1)C

PubChem CID

316286

분자량

126.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyl aryl ethers
• Alternative Parents: Pyrazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl aryl ether - Heteroaromatic compound - Pyrazole - Azole - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl 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: 126.160 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 126.079 Da
• Monoisotopic Mass: 126.079 Da
• Topological Polar Surface Area: 37.900 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 87.100
• 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