2-메틸린돌-3-카복스알데히드

3-Formyl-2-methylindole

HCID 73166CAS 5416-80-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1[nH]c2ccccc2c1C=O
InChIKey: CYZIVXOEJNAIBS-UHFFFAOYSA-N
분자식: C10H9NO
평균 분자량: 159.18 g/mol
단동위원소 질량: 159.06841391

이름 및 식별자

우선 이름: 3-Formyl-2-methylindole
IUPAC: 2-methyl-1H-indole-3-carbaldehyde
현지명: 2-메틸린돌-3-카복스알데히드
영어명: 2-Methylindole-3-carboxaldehyde
분자식: C10H9NO
분자량: 159.18

이름 및 동의어

5416-80-82-Methyl-1H-indole-3-carbaldehyde2-Methylindole-3-carboxaldehyde3-Formyl-2-methylindole2-Methyl-3-formylindole1H-Indole-3-carboxaldehyde, 2-methyl-Indole-3-carboxaldehyde, 2-methyl-R0Y4EK4FX7EINECS 226-512-6NSC 11895NSC-118952-Methyl-1H-indole-3-carboxaldehyde

이름 더 보기

2-메틸린돌-3-카복스알데히드AKOS 233-93AURORA KA-4266AKOS JY2083591AKOS BBS-00000868OTAVA-BB BB01274417362-Methyl-3-formyl-1H-indole

DTXSID1063853RefChem:502048DTXCID8041614Indole-3-carboxaldehyde, 2-methyl-(8CI)226-512-6MFCD000120772-methylindole-3-carbaldehydeNSC11895

데이터베이스 식별자

CAS: 5416-80-8
PubChem CID: 73166
DTXSID: DTXSID1063853
UNII: R0Y4EK4FX7
EC Number: 226-512-6
Nikkaji: J36.865B

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 32.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 181

물리화학적 성질

녹는점: 200 · 200-201 °C (lit.)
끓는 점: 344.3 · 344.3±22.0 °C(Predicted)
밀도: 1.226 · 1.226±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
산도 계수 (pKa): 16.08 · 16.08±0.30(Predicted)
물리적 상태: 가루
색상: 갈색
InChI: 1S/C10H9NO/c1-7-9(6-12)8-4-2-3-5-10(8)11-7/h2-6,11H,1H3
InChIKey: CYZIVXOEJNAIBS-UHFFFAOYSA-N
SMILES: Cc1[nH]c2ccccc2c1C=O
EPA: 1 H-Indole-3-carboxaldehyde, · 1H-Indole-3-carboxaldehyde, 2-methyl- (5416-80-8)

화학적 성질

Brown powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (92.9%): 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 42 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 CategoriesAcute Tox. 4 (92.9%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29339900
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 37/39-26
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing Information1H-Indole-3-carboxaldehyde, 2-methyl-: INACTIVE

응용 분야 · 2건

용도Reactant for preparation of:• ;Tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators1• ;Fluorescent sensors (BODIPY)2• ;Antimicrobial agents against methicillin-resistant Staphylococcus aureus3• ;G protein-coupled receptor CRTh2 antagonists4• ;Inhibitors of PI3 kinase-α5• ;Antitubercular agents6• ;Anti-inflammatory agents7• ;Mycobacterium tuberculosis protein tyrosine phosphatase B8• ;Glucocorticoid receptor ligands9• ;Agents stimulating neurite outgrowth10

일반 설명Oxidative activation of 2-methylindole-3-carboxaldehyde via N-heterocyclic carbene organocatalysis generates heterocyclic ortho-quinodimethane as a key intermediate.