4-METHYL-1,3-OXAZOLE-5-카르복실산

4-Methyl-1,3-oxazole-5-carboxylic acid

HCID 292311CAS 2510-32-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1ncoc1C(=O)O
InChIKey: ZIXUNDOOBLSXPE-UHFFFAOYSA-N
분자식: C5H5NO3
평균 분자량: 127.1 g/mol
단동위원소 질량: 127.02694302

이름 및 식별자

우선 이름: 4-Methyl-1,3-oxazole-5-carboxylic acid
IUPAC: 4-methyl-1,3-oxazole-5-carboxylic acid
현지명: 4-METHYL-1,3-OXAZOLE-5-카르복실산
영어명: 4-METHYL-1,3-OXAZOLE-5-CARBOXYLIC ACID
분자식: C5H5NO3
분자량: 127.1

이름 및 동의어

4-methyl-1,3-oxazole-5-carboxylic acidDTXSID00303366RefChem:524889DTXCID30254498800-361-12510-32-94-Methyloxazole-5-carboxylic acid5-oxazolecarboxylic acid, 4-methyl-4-methyl-5-oxazolecarboxylic acidMFCD015710704-methyl-oxazole-5-carboxylic acid4-Methoxyoxazole-5-carboxylicAcid

이름 더 보기

4-METHYL-1,3-OXAZOLE-5-카르복실산4-Methyl-oxazol-5-carboxylic acid4-Methyloxazole-5-carboxylicAcid>4-Methyloxazole-5-carboxylic acid 97%4-Methyl-1,3-oxazole-5-carboxylic acid 95%4-Methyl-1,3-oxazole-5-carboxylic acid ,97%

4-Methoxyoxazole-5-carboxylic AcidNSC158017SCHEMBL354015oxazole, 5-carboxy-4-methyl-SCHEMBL2440211CHEMBL4447127SCHEMBL122309494-methyloxazole-5-carboxylicacid

데이터베이스 식별자

CAS: 2510-32-9
PubChem CID: 292311
DTXSID: DTXSID00303366
ChEMBL: CHEMBL4447127
EC Number: 800-361-1
Nikkaji: J2.366.874B

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: 239 °C · 239 °C
끓는 점: 267.3 · 267.3±20.0 °C(Predicted)
밀도: 1.348 · 1.348±0.06 g/cm3(Predicted)
저장 조건: -20 °C · Sealed in dry,Store in freezer, under -20°C
물리적 상태: powder to crystal
산도 계수 (pKa): 2.09 · 2.09±0.31(Predicted)
색상: 흰색에서 회색, 갈색까지
InChI: 1S/C5H5NO3/c1-3-4(5(7)8)9-2-6-3/h2H,1H3,(H,7,8)
InChIKey: ZIXUNDOOBLSXPE-UHFFFAOYSA-N
SMILES: Cc1ncoc1C(O)=O

화학적 성질

White to tan solid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (20%)

안전 데이터

wgk: 3
HS 번호: 29349990
risk_code: 22-36/37/38
hazard_code: Xi,Xn
safety_code: 22-26-36/37/39
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도4-Methoxyoxazole-5-carboxylic Acid is used in the synthesis of highly selective α4β2-Nicotinic acetylcholine receptor agonists used in the treatment of cognitive disorders. It is also used in the synthesis of small molecule human FPR1 receptor antagonists.