2-(4-피리딜)티아졸-4-카르복시산

2-(Pyridin-4-yl)-1,3-thiazole-4-carboxylic acid

HCID 716091

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 21278-86-4
표준 SMILES: O=C(O)c1csc(-c2ccncc2)n1
InChIKey: COOQMBOJAAZEIR-UHFFFAOYSA-N
분자식: C9H6N2O2S
평균 분자량: 206.22 g/mol
단동위원소 질량: 206.01499843

이름 및 식별자

우선 이름: 2-(Pyridin-4-yl)-1,3-thiazole-4-carboxylic acid
IUPAC: 2-pyridin-4-yl-1,3-thiazole-4-carboxylic acid
현지명: 2-(4-피리딜)티아졸-4-카르복시산
영어명: 2-(4-Pyridyl)thiazole-4-carboxylic acid
분자식: C9H6N2O2S
분자량: 206.22

이름 및 동의어

21278-86-42-(Pyridin-4-Yl)-1,3-Thiazole-4-Carboxylic AcidDTXSID00351988RefChem:254739DTXCID10303054626-324-82-(Pyridin-4-yl)thiazole-4-carboxylic acid2-(4-Pyridyl)thiazole-4-carboxylic acid2-(4-pyridyl)-1,3-thiazole-4-carboxylic acid2-(4-pyridinyl)-1,3-thiazole-4-carboxylic acid2-pyridin-4-yl-1,3-thiazole-4-carboxylic AcidMFCD00171745

이름 더 보기

2-(4-피리딜)티아졸-4-카르복시산2-(4-피리딜)티아졸-4-카르복실산BUTTPARK 99\12-12AKOS BBS-000037602-pyridin-4-yl-4-thiazolecarboxylate2-(4-Pyridinyl)-4-thiazolecarboxylic acid2-(pyridin-4-yl)-1,3-thiazole-4-carboxylate4-Thiazolecarboxylic acid, 2-(4-pyridinyl)-2-(4-Pyridyl)thiazole-4-carboxylic acid 97%

2-Pyridin-4-yl-thiazole-4-carboxylic acidCHEMBL5173375Oprea1_826342SCHEMBL657641COOQMBOJAAZEIR-UHFFFAOYSA-N4-carboxy-2-(4-pyridyl)thiazoleWAA27886BDBM50658815

데이터베이스 식별자

CAS: 21278-86-4
PubChem CID: 716091
DTXSID: DTXSID00351988
ChEMBL: CHEMBL5173375
EC Number: 626-324-8
Nikkaji: J2.106.513G

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 91.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 219

물리화학적 성질

녹는점: 300 °C · >300 °C (lit.)
끓는 점: 469.3 · 469.3±51.0 °C(Predicted)
밀도: 1.44 · 1.440±0.06 g/cm3(Predicted)
산도 계수 (pKa): 3.25 · 3.25±0.10(Predicted)
물리적 상태: solid
수용성: 물에 불용성.
InChI: 1S/C9H6N2O2S/c12-9(13)7-5-14-8(11-7)6-1-3-10-4-2-6/h1-5H,(H,12,13)
InChIKey: COOQMBOJAAZEIR-UHFFFAOYSA-N
SMILES: OC(=O)c1csc(n1)-c2ccncc2

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (88.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.