3-메틸리속사졸-5-카르복실산

3-Methylisoxazole-5-carboxylic acid

HCID 853085

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 4857-42-5
표준 SMILES: Cc1cc(C(=O)O)on1
InChIKey: HXIYCKAAQPHZBM-UHFFFAOYSA-N
분자식: C5H5NO3
평균 분자량: 127.1 g/mol
단동위원소 질량: 127.02694302

이름 및 식별자

우선 이름: 3-Methylisoxazole-5-carboxylic acid
IUPAC: 3-methyl-1,2-oxazole-5-carboxylic acid
현지명: 3-메틸리속사졸-5-카르복실산
영어명: 3-Methylisoxazole-5-carboxylic acid
분자식: C5H5NO3
분자량: 127.1

이름 및 동의어

3-Methylisoxazole-5-carboxylic acid3-methyl-1,2-oxazole-5-carboxylic acid5-Isoxazolecarboxylic acid, 3-methyl-3-Methyl-isoxazole-5-carboxylic acid5-Isoxazolecarboxylicacid, 3-methyl-MFCD00464222BAS 101423713-METHYLISOXAZOLE-5-CARBOXYLICACIDSCHEMBL2221843-methyl-5-carboxyl-isoxazoleCHEMBL393428BDBM50211361

이름 더 보기

3-메틸리속사졸-5-카르복실산5-Carboxy-3-methylisoxazole3-methyl-5-isoxazolecarboxylate3-Methylisoxazole-5-carboxylic acid 97%3-Methylisoxazole-5-carboxylic acid, >=97%3-methylisoxazole-5-carboxylic acid(SALTDATA: FREE)3-METHYLISOXAZOLE-5-CARBOXYLIC ACID ISO 9001：2015 REACH5-Carboxy-3-methylisoxazole, 3-Methyl-1,2-oxazole-5-carboxylic acid

CL3463STK341643AS-5178Compound 4a [PMID: 17452318]SY033484M2953AM201002003-methyl-5-carboxyisoxazole

데이터베이스 식별자

CAS: 4857-42-5
PubChem CID: 853085
ChEMBL: CHEMBL393428
Nikkaji: J262.495H

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 63.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 125

물리화학적 성질

녹는점: 210 · 210-211 °C
끓는 점: 307.8 · 307.8±22.0 °C(Predicted)
밀도: 1.348 · 1.348±0.06 g/cm3(Predicted)
저장 조건: -20 °C · Keep in dark place,Sealed in dry,Store in freezer, under -20°C
물리적 상태: 고체
산도 계수 (pKa): 2.36 · 2.36±0.10(Predicted)
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C5H5NO3/c1-3-2-4(5(7)8)9-6-3/h2H,1H3,(H,7,8)
InChIKey: HXIYCKAAQPHZBM-UHFFFAOYSA-N
SMILES: O1C(C(O)=O)=CC(C)=N1