3-Methyl-1H-indole-2-carboxylic acid

HCID 2752638

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Grundinformationen

CAS: 10590-73-5
Standard-SMILES: Cc1c(C(=O)O)[nH]c2ccccc12
InChIKey: NCXGWFIXUJHVLI-UHFFFAOYSA-N
Summenformel: C10H9NO2
Durchschnittliche Molmasse: 175,18 g/mol
Monoisotopische Masse: 175,06332853

Überblick

3-methyl-2-indolic acid is an indolecarboxylic acid that is indole-2-carboxylic acid in which the hydrogen at position 3 is replaced by a methyl group. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-methyl-2-indolate.

Namen und Bezeichner

Bevorzugter Name: 3-Methyl-1H-indole-2-carboxylic acid
IUPAC: 3-methyl-1H-indole-2-carboxylic acid
Englischer Name: 3-METHYL-1H-INDOLE-2-CARBOXYLIC ACID
Summenformel: C10H9NO2
Molmasse: 175.18

Namen und Synonyme

3-Methyl-1H-indole-2-carboxylic acid10590-73-53-Methyl-2-indolic acidCHEBI:85902DTXSID50372921RefChem:94710DTXCID50323953872-273-1MFCD016522413-Methylindole-2-carboxylic acid1H-Indole-2-carboxylic acid, 3-methyl-Methylindolcarbonsaure

Weitere Namen anzeigen

ASINEX-REAG BAS 101559723-Methyl-1H-indol-2-carboxylic acid1H-Indole-2-carboxylicacid, 3-Methyl-1H-Indole-2-carboxylicacid,3-methyl-(9CI)3-methyl-1H-indole-2-carboxylic acid(SALTDATA: FREE)

3-METHYL-1H-INDOLE-2-CARBOXYLICACIDSCHEMBL2399274SCHEMBL3482936SCHEMBL3483178SCHEMBL27928625SCHEMBL29897041NCXGWFIXUJHVLI-UHFFFAOYSA-NALBB-007631

Datenbank-Bezeichner

CAS: 10590-73-5
PubChem CID: 2752638
DTXSID: DTXSID50372921
ChEBI: CHEBI:85902
EC Number: 872-273-1
Nikkaji: J739.868I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 53,1 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 217

Physikochemische Eigenschaften

Schmelzpunkt: 164 °C · 164 °C(Solv: acetic acid (64-19-7))
Siedepunkt: 409.9 · 409.9±25.0 °C(Predicted)
Dichte: 1.34 · 1.340±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Aggregatzustand: solid
pka: 4.19 · 4.19±0.30(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.