5-Methylisatin

HCID 11840CAS 608-05-9

기본 정보

표준 SMILES: Cc1ccc2c(c1)C(=O)C(=O)N2
InChIKey: VAJCSPZKMVQIAP-UHFFFAOYSA-N
분자식: C9H7NO2
평균 분자량: 161.16 g/mol
단동위원소 질량: 161.04767847

이름 및 식별자

우선 이름: 5-Methylisatin
IUPAC: 5-methyl-1H-indole-2,3-dione
영어명: 5-Methylisatin
분자식: C9H7NO2
분자량: 161.16

이름 및 동의어

5-Methylisatin608-05-95-Methyl-1H-indole-2,3-dione1H-Indole-2,3-dione, 5-methyl-INDOLE-2,3-DIONE, 5-METHYL-Isatin, 5-methyl-AK8XAB7PS8NSC-9398DTXSID00209637RefChem:537288DTXCID50132128210-152-1

이름 더 보기

NSC 9398AURORA 1898AKOS AU36-M1215-methyl-isatip-MethylisatinAKOS BBS-00000995BUTTPARK 34\07-895-Methylisatin>

5-Methylindoline-2,3-dione5-Methylindole-2,3-dione5-Methyl-2,3-indolinedioneMFCD000057215-Methyl-2,3-Dihydro-1H-Indole-2,3-Dione5-Methyl-indole-2,3-dione5-methyl-1H-benzo[d]azolidine-2,3-dione5-Methylindole-2,3(1H)-dione

데이터베이스 식별자

CAS: 608-05-9
PubChem CID: 11840
DTXSID: DTXSID00209637
ChEMBL: CHEMBL118883
UNII: AK8XAB7PS8
EC Number: 210-152-1
Nikkaji: J40.166H

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 46.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 237

물리화학적 성질

녹는점: 180 °C · 180 °C (dec.) (lit.)
밀도: 1.301 · 1.301±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 25 mg/mL, · 메탄올: 가용성 25mg/mL, 투명하거나 약간 흐릿함, 주황색에서 빨간색
산도 계수 (pKa): 10.42 · 10.42±0.20(Predicted)
물리적 상태: 수정 같은
색상: 오렌지 레드
BRN: 123738 · 123738
InChI: InChI=1S/C9H7NO2/c1-5-2-3-7-6(4-5)8(11)9(12)10-7/h2-4H,1H3,(H,10,11,12)
InChIKey: VAJCSPZKMVQIAP-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(C)C=C2)C(=O)C1=O
NIST: 5 · 5-Methyl-2,3-indolinedione(608-05-9)

화학적 성질

Red to brown powder or crystals

안전 및 규제

안전 데이터

wgk: 3
rtecs: NL7939300
HS 번호: 29337900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25-36-26
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도Reactant for preparation of:• ;Antimycobacterial agents1• ;Promoters of central nervous system (CNS) depression in mice2• ;Inhibitors of TAK1 kinase3• ;Anti-human immunodeficiency virus (HIV) agent4• ;Potent herpes simplex virus (HSV) inhibitors5• ;Antimicrobial agents6• ;IKKβ inhibitors7• ;Potential drug to combat human immunodeficiency virus-tuberculosis (HIV-TB) coinfection8• ;Cyclooxygenase 1/2 (COX-1/2) and 5-lipoxygenase (5-LOX) inhibitors9• ;Antibacterial and anticancer agents

일반 설명5-Methylisatin is an inhibitor of atrial natriuretic peptide (ANP) receptor coupled with guanylyl cyclase (GC).