Methyl-1H-indol-2-carboxylat

Methyl 1H-indole-2-carboxylate

HCID 70992CAS 1202-04-6

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: COC(=O)c1cc2ccccc2[nH]1
InChIKey: NQPIEWBAWBFGOB-UHFFFAOYSA-N
Summenformel: C10H9NO2
Durchschnittliche Molmasse: 175,18 g/mol
Monoisotopische Masse: 175,06332853

Namen und Bezeichner

Bevorzugter Name: Methyl 1H-indole-2-carboxylate
IUPAC: methyl 1H-indole-2-carboxylate
Lokaler Name: Methyl-1H-indol-2-carboxylat
Englischer Name: Methyl indole-2-carboxylate
Summenformel: C10H9NO2
Molmasse: 175.18

Namen und Synonyme

Methyl 1H-indole-2-carboxylate1202-04-6EINECS 214-861-7DTXSID10152726NSC 78006RefChem:812816DTXCID2075217214-861-7Methyl Indole-2-carboxylateMethyl 2-indolecarboxylateIndole-2-carboxylic Acid Methyl Ester1H-Indole-2-carboxylic acid, methyl ester

Weitere Namen anzeigen

methyl indoline-2-carboxylateAKOS JY2083539BUTTPARK 99\04-612-(methoxycarbonyl)-indolETHYL-INDOLE-2-CABOXYLATEMETHYL-INDOLE-2-CABOXYLATEMethylindole-2-carboxylicacid

MFCD004607791H-INDOLE-2-CARBOXYLIC ACID METHYL ESTERNSC-78006NSC780062-Methoxycarbonylindole2-(Methoxycarbonyl)indoleMethylindole-2-carboxylateN9H9PEV5QF

Datenbank-Bezeichner

CAS: 1202-04-6
PubChem CID: 70992
DTXSID: DTXSID10152726
ChEMBL: CHEMBL4467578
UNII: N9H9PEV5QF
EC Number: 214-861-7
Nikkaji: J47.057K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
Polarare Oberfläche (TPSA): 42,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 205

Experimentelle und physikochemische Eigenschaften

LogP2.78

Physikochemische Eigenschaften

Schmelzpunkt: 151 °C · 151 °C
Siedepunkt: 331.7 · 331.7±15.0 °C(Predicted)
Dichte: 0.47 · 0.47
storage temp.: Sealed in dry,Room Temperature
pka: 14.97 · 14.97±0.30(Predicted)
Aggregatzustand: Solid
Farbe: White to Light yellow
Wasserlöslichkeit: 470 mg/L · 470 mg/L (25 ºC)
CAS Datenbank: 1202 · 1202-04-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 6 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 (66.7%)

Sicherheitsdaten

ridadr: 2811
hs_code: 29339900
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 22-26-36/37/39

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenMethyl Indole-2-carboxylate has been shown to inhibit the production of β-amyloid, an important factor in the pathogenesis of Alzheimer's disease. Methyl indole-2-carboxylate has also been shown to inhibit ion exchange, melatonin synthesis and aziridine production. Methyl indole-2-carboxylate was found to have a very high affinity for aldehydes. It is also able to cross the blood-brain barrier into the brain and has been shown to be effective against pancreatic cancer cells in vitro.