5-메틸-3-페닐이속사졸-4-카르복실산

5-Methyl-3-phenylisoxazole-4-carboxylic acid

HCID 14343CAS 1136-45-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1onc(-c2ccccc2)c1C(=O)O
InChIKey: PENHKTNQUJMHIR-UHFFFAOYSA-N
분자식: C11H9NO3
평균 분자량: 203.19 g/mol
단동위원소 질량: 203.05824315

개요

has anti-tumor, antiviral, hypoglycemic, antifungal and anti-HIV activities; structure in first source

이름 및 식별자

우선 이름: 5-Methyl-3-phenylisoxazole-4-carboxylic acid
IUPAC: 5-methyl-3-phenyl-1,2-oxazole-4-carboxylic acid
현지명: 5-메틸-3-페닐이속사졸-4-카르복실산
영어명: 5-Methyl-3-phenylisoxazole-4-carboxylic acid
분자식: C11H9NO3
분자량: 203.19

이름 및 동의어

1136-45-45-Methyl-3-phenylisoxazole-4-carboxylic acid4-Isoxazolecarboxylic acid, 5-methyl-3-phenyl-ZL8HD4RP5BNSC-76870DTXSID3061556RefChem:103145DTXCID5033331214-497-95-methyl-3-phenyl-1,2-oxazole-4-carboxylic acid5-Methyl-3-phenyl-4-isoxazolecarboxylic acidMFCD00003153

이름 더 보기

5-메틸-3-페닐이속사졸-4-카르복실산PMI-acidAKOS BBS-00003754RARECHEM AL BE 0514TIMTEC-BB SBB010075Oxacillin Impurity 8Oxacillin Impurity 16Oxacillin Sodium Impurity COxacillin Related Compound COxacillin USP Related Compound C3-PHENYL-5-METHYL-4-ISOXAZOLICACID

3-Phenyl-5-methylisoxazole-4-carboxylic acid5-Methyl-3-phenyl-isoxazole-4-carboxylic acid3-Phenyl-5-methylisoxazol-4-carbonsaeureISOXAZOLE-4-CARBOXYLIC ACID, 5-METHYL-3-PHENYL-5-methyl-3-phenylisoxazole-4-carboxylicacid5-methyl-3-phenylisoxazole-4-carboxlic acidUPCMLD00X1136-45-4:002Pmic acid

데이터베이스 식별자

CAS: 1136-45-4
PubChem CID: 14343
DTXSID: DTXSID3061556
UNII: ZL8HD4RP5B
EC Number: 214-497-9
Nikkaji: J41.512J

물성

구조 계산 물성

XLogP: 2
극성 표면적: 63.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 238

물리화학적 성질

녹는점: 192 · 192-194 °C(lit.)
끓는 점: 341.49 °C · 341.49°C (rough estimate)
밀도: 1.2621 · 1.2621 (rough estimate)
굴절률: 1.495 · 1.4950 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(매우 소량)
산도 계수 (pKa): 2.11 · 2.11±0.32(Predicted)
물리적 상태: 고체
색상: 흰색에서 황백색까지
BRN: 164939 · 164939
InChI: 1S/C11H9NO3/c1-7-9(11(13)14)10(12-15-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)
InChIKey: PENHKTNQUJMHIR-UHFFFAOYSA-N
SMILES: Cc1onc(-c2ccccc2)c1C(O)=O
EPA: 4 · 4-Isoxazolecarboxylic acid, 5-methyl-3-phenyl- (1136-45-4)

화학적 성질

Cream to pale brown solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: NY2750000
HS 번호: 2934990002
risk_code: 22
hazard_code: Xi
safety_code: 24/25-36/37-22
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing Information4-Isoxazolecarboxylic acid, 5-methyl-3-phenyl-: ACTIVE

응용 분야

용도5-Methyl-3-phenylisoxazole-4-carboxylic acid was used in preparation of intermediates for the synthesis of penicillin. It was used for acylation during solid support synthesis of the isoxazolopyridone derivatives.