5-메틸-4-이속사졸카르복실산

5-Methylisoxazole-4-carboxylic acid

HCID 1425240

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 42831-50-5
표준 SMILES: Cc1oncc1C(=O)O
InChIKey: VQBXUKGMJCPBMF-UHFFFAOYSA-N
분자식: C5H5NO3
평균 분자량: 127.1 g/mol
단동위원소 질량: 127.02694302

이름 및 식별자

우선 이름: 5-Methylisoxazole-4-carboxylic acid
IUPAC: 5-methyl-1,2-oxazole-4-carboxylic acid
현지명: 5-메틸-4-이속사졸카르복실산
영어명: 5-Methyl-4-isoxazolecarboxylic acid
분자식: C5H5NO3
분자량: 127.1

이름 및 동의어

5-Methylisoxazole-4-carboxylic acid42831-50-5Leflunomide Impurity DBL2Q213Q2M4-Isoxazolecarboxylic acid, 5-methyl-Leflunomide impurity D [EP]DTXSID20195503EC 700-400-1LEFLUNOMIDE IMPURITY D [EP IMPURITY]LEFLUNOMIDE IMPURITY D (EP IMPURITY)Leflunomide impurity, 5-methylisoxazole-carboxylic acid-(USP)Leflunomide impurity, 5-methylisoxazole-carboxylic acid-[USP]

이름 더 보기

5-메틸-4-이속사졸카르복실산TIMTEC-BB SBB005909Lefluonamide Impurity DLeflunomide impurities1343Methylisoxazole-4-carboxylic5-Methyl-4-isoxazolecarboxyl5-METHYLISOXAZOLE-4-CARBOXYLIC5-methylisoxazole-4-formic acid

LEFLUNOMIDE IMPURITY, 5-METHYLISOXAZOLE-CARBOXYLIC ACID-(USP IMPURITY)LEFLUNOMIDE IMPURITY, 5-METHYLISOXAZOLE-CARBOXYLIC ACID-[USP IMPURITY]RefChem:537293DTXCID90117994700-400-15-Methyl-4-isoxazolecarboxylic acid5-methyl-1,2-oxazole-4-carboxylic acidLeflunomide EP Impurity D

데이터베이스 식별자

CAS: 42831-50-5
PubChem CID: 1425240
DTXSID: DTXSID20195503
ChEMBL: CHEMBL1213609
UNII: BL2Q213Q2M
EC Number: 700-400-1
Nikkaji: J396.793J

물성

구조 계산 물성

XLogP: 0.3
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: 144 · 144-148 °C(lit.)
끓는 점: 308.3 · 308.3±22.0 °C(Predicted)
밀도: 1.348 · 1.348±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 2.85 · 2.85±0.25(Predicted)
색상: 흰색에서 옅은 갈색까지
BRN: 116000 · 116000
InChI: 1S/C5H5NO3/c1-3-4(5(7)8)2-6-9-3/h2H,1H3,(H,7,8)
InChIKey: VQBXUKGMJCPBMF-UHFFFAOYSA-N
SMILES: Cc1oncc1C(O)=O

화학적 성질

Cream to brown Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (15.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 13 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.