1-Methylindole-3-carboxylic acid

HCID 854040CAS 32387-21-6

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Grundinformationen

Standard-SMILES: Cn1cc(C(=O)O)c2ccccc21
InChIKey: HVRCLXXJIQTXHC-UHFFFAOYSA-N
Summenformel: C10H9NO2
Durchschnittliche Molmasse: 175,18 g/mol
Monoisotopische Masse: 175,06332853

Überblick

1-methylindole-3-carboxylic acid has been reported in Arabidopsis thaliana and Eutrema japonicum with data available.

Namen und Bezeichner

Bevorzugter Name: 1-Methylindole-3-carboxylic acid
IUPAC: 1-methylindole-3-carboxylic acid
Englischer Name: 1-Methyl-1H-indole-3-carboxylic acid
Summenformel: C10H9NO2
Molmasse: 175.18

Namen und Synonyme

32387-21-61-Methylindole-3-carboxylic acidDTXSID70357533RefChem:434637DTXCID20308590628-244-91-Methyl-1H-Indole-3-Carboxylic Acid1-Methyl-3-indolecarboxylic acid1H-Indole-3-carboxylic acid, 1-methyl-MFCD013212441-Methylindole-3-carboxylicacidBionet2_001079

Weitere Namen anzeigen

RARECHEM AL BE 0557Ramosetron Impurity 7N-Methylindole acetateMethylindole-3-carboxylic1-METHYLINDOLE-3-CARBOXYLIC ACID 97%1-Methylindole-3-carboxylic acid ,97%

Ramosetron Impurity 20SCHEMBL535878orb3031548SCHEMBL7871885CHEMBL1650259SCHEMBL29965768N-methylindole-3-carboxylic acid1-methylindole-3-carboxilic acid

Datenbank-Bezeichner

CAS: 32387-21-6
PubChem CID: 854040
DTXSID: DTXSID70357533
ChEMBL: CHEMBL1650259
EC Number: 628-244-9
Nikkaji: J1.089.399B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 42,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 217

Physikochemische Eigenschaften

Schmelzpunkt: 197 · 197-200 °C (dec.) (lit.)
Siedepunkt: 389 · 389.0±15.0 °C(Predicted)
Dichte: 1.24 · 1.24±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 4.01 · 4.01±0.10(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White to beige
InChI: 1S/C10H9NO2/c1-11-6-8(10(12)13)7-4-2-3-5-9(7)11/h2-6H,1H3,(H,12,13)
InChIKey: HVRCLXXJIQTXHC-UHFFFAOYSA-N
SMILES: Cn1cc(C(O)=O)c2ccccc12
CAS Datenbank: 32387 · 32387-21-6(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)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

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