1,3-디하이드로-3,3-디메틸-2H-인돌-2-온

3,3-Dimethyl-1,3-dihydro-indol-2-one

HCID 313100

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 19155-24-9
표준 SMILES: CC1(C)C(=O)Nc2ccccc21
InChIKey: KEZHRKOVLKUYCQ-UHFFFAOYSA-N
분자식: C10H11NO
평균 분자량: 161.2 g/mol
단동위원소 질량: 161.08406397

이름 및 식별자

우선 이름: 3,3-Dimethyl-1,3-dihydro-indol-2-one
IUPAC: 3,3-dimethyl-1H-indol-2-one
현지명: 1,3-디하이드로-3,3-디메틸-2H-인돌-2-온
영어명: 1,3-Dihydro-3,3-dimethyl-2H-indol-2-one
분자식: C10H11NO
분자량: 161.2

이름 및 동의어

3,3-Dimethyl-1,3-dihydro-indol-2-oneRefChem:485421801-797-53,3-dimethylindolin-2-one19155-24-93,3-dimethyl-1H-indol-2-one2H-Indol-2-one, 1,3-dihydro-3,3-dimethyl-3,3-Dimethyloxindole1,3-DIHYDRO-3,3-DIMETHYL-2H-INDOL-2-ONEMFCD001585493,3-Dimethyl-1,3-dihydro-2H-indol-2-one3,3-DIMETHYL-2,3-DIHYDRO-1H-INDOL-2-ONE

이름 더 보기

1,3-디하이드로-3,3-디메틸-2H-인돌-2-온Oxindole, 3,3-diMethyl-3,3-dimethyl-2-indolinone3,3-dimethyl-3H-indol-2-ol

2-Indolinone, 3,3-dimethyl-CHEMBL1643349NSC-2262003,3-dimethyl-indol-2-oneNSC2262003,3-dimethyl-1,3-dihydroindol-2-one3,3-Dimethyl oxindole3-Dimethyl-2-Indolinon

데이터베이스 식별자

CAS: 19155-24-9
PubChem CID: 313100
DTXSID: DTXSID20310375
ChEMBL: CHEMBL1643349
UNII: F59Z6X379E
EC Number: 801-797-5
Nikkaji: J113.028E

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 29.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 210

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

LogP2.3

물리화학적 성질

녹는점: 154.3 °C · 154.3°C
끓는 점: 287.51 °C · 287.51°C (rough estimate)
밀도: 1.078 · 1.078
굴절률: 1.52 · 1.5200 (estimate)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 고체
산도 계수 (pKa): 14.85 · 14.85±0.40(Predicted)
색상: 노란색
InChI: InChI=1S/C10H11NO/c1-10(2)7-5-3-4-6-8(7)11-9(10)12/h3-6H,1-2H3,(H,11,12)
InChIKey: KEZHRKOVLKUYCQ-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC=C2)C(C)(C)C1=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

HS 번호: 2933998090

화학 및 산업

응용 분야

용도3,3-Dimethyloxindole is used as an isoquinolin-1-amine based ROCK-I inhibitors. Also used in the preparation of a P2Y1 antagonists as effacacious antiplatelet agents.