메틸1,2,4-트리아졸-3-카르복실레이트

methyl 1H-1,2,4-triazole-3-carboxylate

HCID 2735089

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 4928-88-5
표준 SMILES: COC(=O)c1ncn[nH]1
InChIKey: QMPFMODFBNEYJH-UHFFFAOYSA-N
분자식: C4H5N3O2
평균 분자량: 127.1 g/mol
단동위원소 질량: 127.0381764

이름 및 식별자

우선 이름: methyl 1H-1,2,4-triazole-3-carboxylate
IUPAC: methyl 1H-1,2,4-triazole-5-carboxylate
현지명: 메틸1,2,4-트리아졸-3-카르복실레이트
영어명: Methyl 1,2,4-triazole-3-carboxylate
분자식: C4H5N3O2
분자량: 127.1

이름 및 동의어

methyl 1H-1,2,4-triazole-3-carboxylateMethyl 1,2,4-triazole-3-carboxylatemethyl 1H-1,2,4-triazole-5-carboxylateDTXSID10370605RefChem:812807DTXCID30321639480-470-5610-451-04928-88-5methyl 4H-1,2,4-triazole-3-carboxylate1H-1,2,4-Triazole-3-carboxylic acid methyl esterMFCD00135989

이름 더 보기

메틸1,2,4-트리아졸-3-카르복실레이트Methyl 1H-1-1H-1,2,4-triazoLRibavirin API Impurity J4-triazole-3-carboxylateMethyl triazole carboxylate1,2,4-Triazole-3-carboxylatemMethyl triazole-3-carboxylate

2227213-13-8Methyl-1H-1,2,4-triazole-3-carboxylate1H-1,2,4-Triazole-3-carboxylic acid, methyl esterAKOS009143218CCG-321689HY-W007685methyl1H-1,2,4-triazole-3-carboxylateAS-10771

데이터베이스 식별자

CAS: 4928-88-5
PubChem CID: 2735089
DTXSID: DTXSID10370605
EC Number: 480-470-5、610-451-0
Nikkaji: J39.082H

물성

구조 계산 물성

XLogP: 0.2
극성 표면적: 67.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 9
형식 전하: 0
복잡도: 116

물리화학적 성질

녹는점: 196 · 196-199 °C(lit.)
끓는 점: 283.9 · 283.9±23.0 °C(Predicted)
밀도: 1.38 · 1.380±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 7.96 · 7.96±0.20(Predicted)
물리적 상태: 액체
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

화학적 성질

White solid

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

유해성 정보

Regulatory InformationStatus: Active Update: 06-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26678

Hazard Classes and Categories · 2건

Skin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도Methyl 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 설명Methyl-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.