Ethyl Isocyanoacetate - ≥97%(GC) , CAS No.2999-46-4

CAS: 2999-46-4 Cat. No.: E156037 분자식: C₅H₇NO₂ 분자량: 113.12 EC 번호: 221-077-9

GRADE & PURITY ≥97%(GC)

Synonyms

ethyl-2-isocyanoacetate | J-521262 | FT-0627402 | SCHEMBL7225 | 2-ISOCYANO-ACETIC ACID ETHYL ESTER | EN300-50660 | AB00104 | Isocyanoacetic Acid Ethyl Ester | isocyano-acetic acid ethyl ester | GEO-01356 | BCP11231 | EINECS 221-077-9 | ethyl 2-isocyanoace

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice,FedEx DG Service

개요

During storage, the color of the medium may darken. Ethyl isocyanatoacetate is used in the synthesis of 7-azatetrahydroindole. It is also used in the preparation of pyrrole, oxazoline, benzodiazepines, oxazoles, and imidazoles.

Specifications

동의어

ethyl-2-isocyanoacetate | J-521262 | FT-0627402 | SCHEMBL7225 | 2-ISOCYANO-ACETIC ACID ETHYL ESTER | EN300-50660 | AB00104 | Isocyanoacetic Acid Ethyl Ester | isocyano-acetic acid ethyl ester | GEO-01356 | BCP11231 | EINECS 221-077-9 | ethyl 2-isocyanoace

사양 및 순도

≥97%(GC)

보관 조건

Store at 2-8°C,Argon charged

배송

Wet ice,FedEx DG Service

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

순수함

≥97%(GC)

이름과 식별자

• Pubchem Sid: 508813467
• 정식 스마일: CCOC(=O)C[N+]#[C-]
• IUPAC Name: ethyl 2-isocyanoacetate
• InChIKey: FPULFENIJDPZBX-UHFFFAOYSA-N
• INCHI: 1S/C5H7NO2/c1-3-8-5(7)4-6-2/h3-4H2,1H3
• 이성체 SMILES: CCOC(=O)C[N+]#[C-]
• WGK 독일: 3
• UN 번호: 2810
• 포장 그룹: III
• 분자량: 113.12
• Reaxy-Rn: 1931044
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1931044&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Carboxylic acid esters Organic isocyanides Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic isocyanide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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

• 용해성: Miscible with organic solvents. Slightly miscible with water.
• 감도: light & heat & Moisture sensitive
• 굴절률: 1.4160 to 1.4190
• 발화점(°F): 183.2 °F
• 발화점(°C): 84°C
• 끓는점(°C): 90°C/20mmHg
• 분자량: 113.110 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 113.048 Da
• Monoisotopic Mass: 113.048 Da
• Topological Polar Surface Area: 30.700 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 122.000
• 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

참고 문헌

1. Xiaofei Xin, Yifu Lyu, Huanyu Qin, Jinyu Dai, Di Wu, Yu Ding, Qiang Tian, Chao Qin, Na Li, Lifang Yin.  (2026)  Structure–Activity-Driven Multicompartment Lipid Nanoparticles for Synergistic mRNA and siRNA Codelivery in Acute Myeloid Leukemia.  Journal of the American Chemical Society,      [PMID:41719142] [10.1021/jacs.5c23209]