기본 정보
- 표준 SMILES
Cc1cc(C(=O)O)no1- InChIKey
BNMPIJWVMVNSRD-UHFFFAOYSA-N- 분자식
- C5H5NO3
- 평균 분자량
- 127.1 g/mol
- 단동위원소 질량
- 127.02694302
개요
N1 same as NM; RN given refers to parent cpd
이름 및 식별자
- 우선 이름
- 3-Methyl-5-isoxazolecarboxylic acid
- IUPAC
- 5-methyl-1,2-oxazole-3-carboxylic acid
- 현지명
- 5-메틸이속사졸-3-카르복실산
- 영어명
- 5-Methylisoxazole-3-carboxylic acid
- 분자식
- C5H5NO3
- 분자량
- 127.1
이름 및 동의어
RefChem:503976225-454-93-Methyl-5-isoxazolecarboxylic acid4857-42-55-carboxy-3-methylisoxazole5-Methylisoxazole-3-carboxylic acid3405-77-45-methyl-1,2-oxazole-3-carboxylic acidMFCD013181625-methyl-3-isoxazolecarboxylic acid3-ISOXAZOLECARBOXYLIC ACID, 5-METHYL-3-CARBOXY-5-METHYLISOXAZOLE
이름 더 보기
5-메틸이속사졸-3-카르복실산5-Methylisooxazole-3-carboxylic acidAKOS PAO-1374BUTTPARK 27\08-47TIMTEC-BB SBB0054375-Methyl-isoxazol-3-carboxylic acid5-Methyl-3-isooxazolecarboxylic acid3-Isoxazolecarboxylicacid, 5-Methyl-
1267623-84-6EINECS 222-289-4UNII-YZP807C30GYZP807C30GSTR04361EINECS 225-454-9STK260850AKOS000263471
데이터베이스 식별자
- CAS
3405-77-4、4857-42-5- PubChem CID
- 76947
- DTXSID
DTXSID10878772- UNII
- YZP807C30G
- EC Number
- 222-289-4、225-454-9
- Nikkaji
- J24.399J
물성
구조 계산 물성
- XLogP
- 0.7
- 극성 표면적
- 63.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 125
실험 및 물리화학적 성질
LogP0.68
물리화학적 성질
- 녹는점
- 168 °C · 168 °C
- 끓는 점
- 312.5 · 312.5±22.0 °C(Predicted)
- 밀도
- 1.348 · 1.348±0.06 g/cm3(Predicted)
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 3.46 · 3.46±0.10(Predicted)
- 색상
- 미색부터 페일 베이지까지
- BRN
- 114094 · 114094
- InChI
- InChI=1S/C5H5NO3/c1-3-2-4(5(7)8)6-9-3/h2H,1H3,(H,7,8)
- InChIKey
- BNMPIJWVMVNSRD-UHFFFAOYSA-N
- SMILES
- O1C(C)=CC(C(O)=O)=N1
화학적 성질
Off-white solid
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 10% (1 of 10) of reports.
Warning
H315 (90%): 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 10 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
유해성 정보
Regulatory InformationChemical: 3-Isoxazolecarboxylic acid, 5-methyl-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and Categories
Skin Irrit. 2 (90%)
Acute Tox. 4 (20%)
안전 데이터
- wgk
- 3
- HS 번호
- 29339900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39
- 위험 등급
- IRRITANT
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도5-Methylisoxazole-3-carboxylic Acid is a metabolite of UTL-5b, a structural analog of the anti-arthritic drug, Leflunomide (L322750).
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