이속사졸-5-카르복실릭산

1,2-Oxazole-5-carboxylic acid

HCID 2060599

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 21169-71-1
표준 SMILES: O=C(O)c1ccno1
InChIKey: MIIQJAUWHSUTIT-UHFFFAOYSA-N
분자식: C4H3NO3
평균 분자량: 113.07 g/mol
단동위원소 질량: 113.01129296

이름 및 식별자

우선 이름: 1,2-Oxazole-5-carboxylic acid
IUPAC: 1,2-oxazole-5-carboxylic acid
현지명: 이속사졸-5-카르복실릭산
영어명: ISOXAZOLE-5-CARBOXYLIC ACID
분자식: C4H3NO3
분자량: 113.07

이름 및 동의어

1,2-oxazole-5-carboxylic AcidRefChem:412121673-088-7Isoxazole-5-carboxylic acid21169-71-15-isoxazolecarboxylic acidMFCD00156151isoxazole-5-carboxylicDTXSID70366185AKOS001042457CS-W000637EN300-06774

이름 더 보기

이속사졸-5-카르복실릭산이속사졸-5-카르복실산AKOS PAO-1371BUTTPARK 27\08-415-CarboxyisoxazoleTIMTEC-BB SBB0043195-Carboxy-1,2-oxazoleIsoxazol-5-carbonsaeureIsoxazole 5-formic acidIsozole-5-carboxylic acidIsoxazol-5-carboxylic acid

ISOXAZOLE-5-CARBOXYLICACIDF2158-0308Z56943419isoxazole 5-carbisoxazole 5-carboxylic acidA815182SCHEMBL112293SCHEMBL3618206

데이터베이스 식별자

CAS: 21169-71-1
PubChem CID: 2060599
DTXSID: DTXSID70366185
EC Number: 673-088-7
Nikkaji: J701.457K

물성

구조 계산 물성

XLogP: 0.2
극성 표면적: 63.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 8
형식 전하: 0
복잡도: 103

물리화학적 성질

녹는점: 144 · 144-148 °C(lit.)
끓는 점: 211.74 °C · 211.74°C (rough estimate)
밀도: 1.5808 · 1.5808 (rough estimate)
굴절률: 1.4543 · 1.4543 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: 가루
산도 계수 (pKa): 2.29 · 2.29±0.10(Predicted)
색상: 약간 노란색
수용성: 물에 약간 용해됩니다.
InChI: InChI=1S/C4H3NO3/c6-4(7)3-1-2-5-8-3/h1-2H,(H,6,7)
InChIKey: MIIQJAUWHSUTIT-UHFFFAOYSA-N
SMILES: O1C(C(O)=O)=CC=N1

화학적 성질

slightly yellow powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): 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 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29349990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25-25-24-36-26
위험 등급: IRRITANT
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

응용 분야 · 2건

용도Reaction conditions were found to allow the exclusive formation of isoxazole-5-carboxylic acid derivatives by conjugate addition, in acidic medium, of hydroxylamine to β-alkoxyvinyl trichloromethyl ketone in synthesis and reactivity of isoxazoles. Isoxazole-5-carboxylic acid participates in the Synthesis and evaluation of acylguanidine FXa inhibitors. 1, 1, 1-trichloro-4-methoxy-3-penten-2-one postulated in the preparation of isoxazole-5-carboxylic acid from trichloroacetyl chloride, ethyl vinyl ether and hydroxylamine is developed in a fully saturated nitrogen atom theerefore there is no possibility of conjugation with 4- substituents.

일반 설명Isoxazole-5-carboxylic acid can be obtained via dehydration of 5-trichloromethylisoxazole.