3,5-Dimethylisoxazole (HCID 9312)

이름 및 식별자

우선 이름: 3,5-Dimethylisoxazole
IUPAC: 3,5-dimethyl-1,2-oxazole
현지명: 디메틸이소옥사졸
영어명: 3,5-Dimethylisoxazole
분자식: C5H7NO
분자량: 97.12

이름 및 동의어

3,5-Dimethylisoxazole300-87-83,5-dimethyl-1,2-oxazoleISOXAZOLE, 3,5-DIMETHYL-JS7C0HP303NSC-40798DTXSID6059784U-21221RefChem:91607DTXCID6038114206-100-23,5-Dimethylisooxazole

이름 더 보기

3,5-다이메틸아이소옥사졸디메틸이소옥사졸3,5-디메틸이속사졸u212213,5-DISODimexazolDimexaxolAKOS BBS-000067053,5-dimethyl-isoxazol3,5-DIMETHOXYISOXAZOLE

MFCD00003156U 212213,5-Dwumetyloizoksazolu3,5-dimethyl-isoxazoleCHEMBL61459963,5-dimethylisoxazolIsoxazole,5-dimethyl-3,5-dimethylisoxazole-

데이터베이스 식별자

CAS: 300-87-8
PubChem CID: 9312
DTXSID: DTXSID6059784
ChEMBL: CHEMBL6145996
UNII: JS7C0HP303
EC Number: 206-100-2
Nikkaji: J47.753B

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 26 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 7
형식 전하: 0
복잡도: 65.1

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: -14 ℃ · -14℃
끓는 점: 142 · 142-144 °C(lit.)
밀도: 0.99 g/mL · 0.99 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.442(lit.)
인화점: 88 °F · 88 °F
저장 조건: Inert atmosphere,Room Temperature
용해도: 50.9 g/L · 50.9g/L
산도 계수 (pKa): -1.35 · -1.35±0.28(Predicted)
물리적 상태: 투명한 액체
Specific Gravity: 0.99 · 0.99
색상: Colorless to Light yellow to Light orange
수소이온지수(pH): 4.5 · 4.5 (10g/l, H2O, 20℃)
수용성: 불용성
BRN: 106324 · 106324
InChI: 1S/C5H7NO/c1-4-3-5(2)7-6-4/h3H,1-2H3
InChIKey: FICAQKBMCKEFDI-UHFFFAOYSA-N
SMILES: Cc1cc(C)on1
LogP: 1.431 · 1.431 (est)
NIST: 3 · Isoxazole, 3,5-dimethyl-(300-87-8)
EPA: 3 · Isoxazole, 3,5-dimethyl- (300-87-8)

화학적 성질

clear colourless to pale yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 4 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 2건

Chemical: Isoxazole, 3,5-dimethyl-

3,5-Dimethylisoxazole: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: NY2774200
ridadr: UN 1993 3/PG 3
HS 번호: 29349990
risk_code: 10-20/21/22
hazard_code: Xn
safety_code: 16-36
포장분류: III
위험 등급: 3
Hazard Classifications: Flam. Liq. 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

용도 및 제조

General Manufacturing InformationIsoxazole, 3,5-dimethyl-: ACTIVE

응용 분야

용도The optimization of 3,5-dimethylisoxazole derivatives to develop potent inhibitors of the BET (bromodomain and extra terminal domain) bromodomain family with good ligand efficiency. It has hypoglycemic activity.

제조 방법

3,5-Dimethylisozole can be synthesized from acetylacetone and hydroxylamine hydrochloride in one step off ring.

상·하류 제품 정보

상류 원료

에틸알코올 물 염산 히드록실아민 2,4-펜탄디온

하류 제품

3,5-Dimethylisoxazole-4-boronic acid 3,5-디메틸-4-이속사졸카르발데하이드 3,5-Dimethylisoxazol-4-yl isocyanate 3,5-디메틸-4-니트로이속사졸 3,5-디메틸리속사졸-4-술포닐염화물 4-(클로로메틸)-3,5-디메틸리속사졸 3,5-Dimethyl-isoxazol-4-ylamine hydrochloride 에틸3,5-디메틸-1H-피롤-2-카르복실레이트 3,5-디메틸리속사졸-4-카르복실산

공급사50 곳

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연결된 노트

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디메틸이소옥사졸

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