1-Methyl-1H-indole-3-carbaldehyde (HCID 87894)

이름 및 식별자

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

이름 및 동의어

1-Methyl-1H-indole-3-carbaldehyde19012-03-41-Methylindole-3-carboxaldehyde1-methylindole-3-carbaldehyde1H-Indole-3-carboxaldehyde, 1-methyl-3-Formyl-1-methylindoleN-Methyl-3-formylindole1-Methyl-3-formylindoleN-Methyl-3-indolecarboxaldehydeN-Methylindole-3-carbaldehydeZ612E3VMZ5EINECS 242-750-3

이름 더 보기

1-메틸린돌-3-카복스알데히드AKOS JY2082515RARECHEM AH BS 0121TIMTEC-BB SBB010057ASINEX-REAG BAS 12967420N-methyl-3-carboxaldehyde1 METHYLINDOLE-3-ALDEHYDE

NSC-83042AI3-51477DTXSID50172483NSC 83042RefChem:433863DTXCID2094974242-750-3MFCD00014570

데이터베이스 식별자

CAS: 19012-03-4
PubChem CID: 87894
DTXSID: DTXSID50172483
ChEMBL: CHEMBL210779
UNII: Z612E3VMZ5
EC Number: 242-750-3
Nikkaji: J46.086I

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 22 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 181

실험 및 물리화학적 성질

Solubility>23.9 [ug/mL] (The mean of the results at pH 7.4)

물리화학적 성질

녹는점: 70 · 70-72 °C (lit.)
끓는 점: 186 · 186-189 °C(Press: 3-4 Torr)
밀도: 1.1 · 1.10±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: 결정성 분말 및 덩어리
색상: 연한 노란색에서 주황색 또는 갈색까지
수용성: 물에 불용성.
BRN: 121302 · 121302
InChI: 1S/C10H9NO/c1-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3
InChIKey: KXYBYRKRRGSZCX-UHFFFAOYSA-N
SMILES: Cn1cc(C=O)c2ccccc12

화학적 성질

light yellow to orange or brown crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)

안전 데이터

wgk: 3
HS 번호: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도1-Methylindole-3-carboxaldehyde is used as a reactant for preparation of nitroolefins and β-nitroalcohols via microwave- or ultrasound-assisted Henry reactions, reactant for synthesis of quinolinones via three-component Ugi reaction, reactant for synthesis of α-ketoamides as inhibitors of Dengue virus protease with antiviral activity in cell-culture, reactant for preparation of thiazolopyrimidinones as inhibitors of Bcl-2 proteins, reactant for preparation of vinylindoles via Peterson olefination or olefination with Nysted reagent, reactant for preparation of indolyl alkenes from microwave-enhanced Knoevenagel condensation as antibacterial agents 1-Methylindole-3-carboxaldehyde may be used in the synthesis of (Z)-3-(1-methyl-1H-indol-3-yl)-2-(thiophen-3-yl)acrylonitrile, via base-catalyzed condensation with thiophene-3-acetonitrile. It was also used in the preparation of monomer, required for the synthesis of poly(3-vinyl-1-methylindole).

일반 설명1-Methylindole-3-carboxaldehyde is a heterocyclic indole aldehyde. 1-Methylindole-3-carboxaldehyde on condensation with 2-hydroxybenzohydrazide yields Schiff base.