메틸1,2,4-트리아졸-3-카르복실레이트

한글명:메틸1,2,4-트리아졸-3-카르복실레이트

카스 번호4928-88-5

상품명:Methyl 1,2,4-triazole-3-carboxylate

CBNumberCB6779786

분자식C4H5N3O2

포뮬러 무게127.1

MOL 파일4928-88-5.mol

동의어(한글)

메틸1,2,4-트리아졸-3-카르복실레이트

화학적 성질

녹는점	196-199 °C(lit.)
끓는 점	283.9±23.0 °C(Predicted)
밀도	1.380±0.06 g/cm3(Predicted)
저장 조건	Sealed in dry,Room Temperature
용해도	DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태	액체
산도 계수 (pKa)	7.96±0.20(Predicted)
색상	무색~황색으로 투명함
InChI	InChI=1S/C4H5N3O2/c1-9-4(8)3-5-2-6-7-3/h2H,1H3,(H,5,6,7)
InChIKey	QMPFMODFBNEYJH-UHFFFAOYSA-N
SMILES	N1C(C(OC)=O)=NC=N1
CAS 데이터베이스	4928-88-5(CAS DataBase Reference)

위험 및 안전 성명

위험품 표기

위험 카페고리 넘버

36/37/38

안전지침서

26-36-37

WGK 독일

HS 번호

29339900

NFPA 704:

	1
2		0

그림문자(GHS)

메틸1,2,4-트리아졸-3-카르복실레이트 화학적 특성, 용도, 생산

화학적 성질
White solid
용도
Methyl 1,2,4-Triazole-3-carboxylate has been used as a reactant for the preparation of Ribavirin (1-β-D-ribofuranosyl)-1,2,4-triazole-3-carboxamide, an antiviral agent.
일반 설명
Methyl-1H-1,2,4-triazole-3-carboxylate can be synthesized from 5-amino-1,2,4-triazole-3-carboxylic acid via esterification with methanol. It is utilized as precursor for preparing the nucleoside analogue, Ribavirin. The crystal structure of methyl-1H-1,2,4-triazole-3-carboxylate has been analyzed.
Synthesis
The product Methyl 1,2,4-triazole-3-carboxylate is synthesized using lime nitrogen as the raw material, and hydrazinolysis, condensation, esterification, deamination and other steps are performed to obtain the product Methyl 1,2,4-triazole-3-carboxylate. The synthesis route using lime nitrogen as the starting material: lime nitrogen first reacts with hydrazine hydrate to obtain a nitrile addition product, and then condenses with oxalic acid to obtain 1,2,4-triazole-3-carboxylic acid methyl ester-5-amino. The deamination process generally requires diazotization and then nitrogen release in an alcohol solution to obtain the product Methyl 1,2,4-triazole-3-carboxylate in which the amino group is replaced by hydrogen.
Synthesis of ethyl cyanoformate: Using ethyl cyanoformate as the raw material, it is subjected to addition with formic acid hydrazide and then cyclization to obtain ethyl 1,2,4-triazole-3-carboxylate, and then alcoholysis with methanol to obtain methyl 1,2,4-triazole-3-carboxylate. Ethyl cyanoformate is used as a raw material and reacted with ethanol to obtain ethoxyamidine hydrochloride, which is then reacted with formic hydrazide for addition reaction, and then cyclized under high temperature conditions to obtain 1,2,4-triazole-3-carboxylic acid ethyl ester, and then ester exchange with methanol is carried out to obtain the final product.

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