Methylindol-3-ylacetat

Methyl indole-3-acetate

HCID 74706CAS 1912-33-0

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Grundinformationen

Standard-SMILES: COC(=O)Cc1c[nH]c2ccccc12
InChIKey: KTHADMDGDNYQRX-UHFFFAOYSA-N
Summenformel: C11H11NO2
Durchschnittliche Molmasse: 189,21 g/mol
Monoisotopische Masse: 189,07897859

Überblick

Methyl (indol-3-yl)acetate is the methyl ester of indole-3-acetic acid. It has a role as a metabolite and an antineoplastic agent. It is a member of indoles and a methyl ester. It is functionally related to an indole-3-acetic acid.

Namen und Bezeichner

Bevorzugter Name: Methyl indole-3-acetate
IUPAC: methyl 2-(1H-indol-3-yl)acetate
Lokaler Name: Methylindol-3-ylacetat
Englischer Name: Methyl 3-indolylacetate
Summenformel: C11H11NO2
Molmasse: 189.21

Namen und Synonyme

1912-33-0methyl 2-(1H-indol-3-yl)acetateMethyl indole-3-acetateMethyl 3-indolylacetateIAA methyl esterMethyl indol-3-ylacetateMethyl 1H-indol-3-ylacetate1H-INDOLE-3-ACETIC ACID, METHYL ESTERIndole-3-acetic acid, methyl estermethyl (indol-3-yl)acetatemethyl IAAMeIAA

Weitere Namen anzeigen

INDOLE-3-METHYL ACETATE104880NSC 63806Methyl3-indolyacetateMETHYL 3-INDOLEACETATEMethyl β-Indoleacetate

Methyl .beta.-indoleacetateMethyl 1H-indole-3-acetate30TIF5OY0K.beta.-Indolylacetic acid methyl esterMethyl beta-indoleacetateEINECS 217-622-5Methyl beta-indolylacetateNSC-63806

Datenbank-Bezeichner

CAS: 1912-33-0
PubChem CID: 74706
DTXSID: DTXSID40172639
ChEMBL: CHEMBL4529044
ChEBI: CHEBI:72782
UNII: 30TIF5OY0K
EC Number: 217-622-5
Nikkaji: J103.822B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 42,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 14
Formalladung: 0
Komplexität: 217

Experimentelle und physikochemische Eigenschaften

Melting Point125 °C

Physical DescriptionSolid

Collision Cross Section · 2 Einträge

141.1 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

138.7 Å² [M+H]+

Physikochemische Eigenschaften

Schmelzpunkt: 50 · 50-52 °C
Siedepunkt: 160 · 160-163 °C0.5 mm Hg
Dichte: 1.223 · 1.223
Brechungsindex: 1.59 · 1.59
storage temp.: 2 · Sealed in dry,2-8°C
Löslichkeit: 0.1 g/mL, · methanol: 0.1 g/mL, clear
Aggregatzustand: Solid
pka: 16.66 · 16.66±0.30(Predicted)
Farbe: Beige to Brown
BRN: 158031 · 158031
CAS Datenbank: 1912 · 1912-33-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.