2-Methyl-1H-indol-3-carbaldehyd

3-Formyl-2-methylindole

HCID 73166CAS 5416-80-8

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Grundinformationen

Standard-SMILES: Cc1[nH]c2ccccc2c1C=O
InChIKey: CYZIVXOEJNAIBS-UHFFFAOYSA-N
Summenformel: C10H9NO
Durchschnittliche Molmasse: 159,18 g/mol
Monoisotopische Masse: 159,06841391

Namen und Bezeichner

Bevorzugter Name: 3-Formyl-2-methylindole
IUPAC: 2-methyl-1H-indole-3-carbaldehyde
Lokaler Name: 2-Methyl-1H-indol-3-carbaldehyd
Englischer Name: 2-Methylindole-3-carboxaldehyde
Summenformel: C10H9NO
Molmasse: 159.18

Namen und Synonyme

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

Weitere Namen anzeigen

AKOS 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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 32,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 181

Physikochemische Eigenschaften

Schmelzpunkt: 200 · 200-201 °C (lit.)
Siedepunkt: 344.3 · 344.3±22.0 °C(Predicted)
Dichte: 1.226 · 1.226±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
pka: 16.08 · 16.08±0.30(Predicted)
Aggregatzustand: Powder
Farbe: Brown
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
CAS Datenbank: 5416 · 5416-80-8(CAS DataBase Reference)
EPA chemische Informationen: 1 H-Indole-3-carboxaldehyde, · 1H-Indole-3-carboxaldehyde, 2-methyl- (5416-80-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (92.9%)

Sicherheitsdaten

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

Chemie und Industrie

Verwendung und Herstellung

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

Anwendungen · 1 Eintrag

VerwendenReactant 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