1-benzyl-1H-indole-3-carboxylic acid

HCID 33671CAS 27018-76-4

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Grundinformationen

Standard-SMILES: O=C(O)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: LVYDDRHDOKXFMW-UHFFFAOYSA-N
Summenformel: C16H13NO2
Durchschnittliche Molmasse: 251,28 g/mol
Monoisotopische Masse: 251,09462866

Namen und Bezeichner

Bevorzugter Name: 1-benzyl-1H-indole-3-carboxylic acid
IUPAC: 1-benzylindole-3-carboxylic acid
Englischer Name: 1-BENZYLINDOLE-3-CARBOXYLIC ACID
Summenformel: C16H13NO2
Molmasse: 251.28

Namen und Synonyme

1-Benzyl-1H-indole-3-carboxylic acidRefChem:429751830-504-31-Benzylindole-3-carboxylic acid27018-76-4MFCD000570941H-Indole-3-carboxylic acid, 1-(phenylmethyl)-INDOLE-3-CARBOXYLIC ACID, 1-BENZYL-BRN 0404957CBMicro_033327Cambridge id 5791025Oprea1_193229

Weitere Namen anzeigen

RARECHEM AL BE 02701-benzyl-indole-3-carboxylicaci1-Benzylindole-3-carboxylicacid,95%1-(phenylmethyl)indole-3-carboxylic acid1-(phenylmethyl)-3-indolecarboxylic acid1-(Phenylmethyl)-1H-indole-3-carboxylic acid1-BENZYLINDOLE-3-CARBOXYLIC ACIDCRYSTALL INE

5-22-03-00037 (Beilstein Handbook Reference)orb3022953SCHEMBL16066061-benzylindol-3-carboxylic acidCHEMBL1775161N-benzylindole-3-carboxylic acidDTXSID60181506TPL0037

Datenbank-Bezeichner

CAS: 27018-76-4
PubChem CID: 33671
DTXSID: DTXSID60181506
ChEMBL: CHEMBL1775161
EC Number: 830-504-3
Nikkaji: J41.034I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,1
Polarare Oberfläche (TPSA): 42,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 19
Formalladung: 0
Komplexität: 325

Physikochemische Eigenschaften

Schmelzpunkt: 195 · 195-196 °C(Solv: ethanol (64-17-5))
Siedepunkt: 496.3 · 496.3±28.0 °C(Predicted)
Dichte: 1.19 · 1.19±0.1 g/cm3(Predicted)
storage temp.: -20 °C · -20°C
Aggregatzustand: Solid
pka: 3.98 · 3.98±0.10(Predicted)
InChI: 1S/C16H13NO2/c18-16(19)14-11-17(10-12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h1-9,11H,10H2,(H,18,19)
InChIKey: LVYDDRHDOKXFMW-UHFFFAOYSA-N
SMILES: OC(=O)c1cn(Cc2ccccc2)c3ccccc13
CAS Datenbank: 27018 · 27018-76-4(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.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29339980
RTECS-Nr.: NL5995800
Toxizität: mouse,LD50,intravenous,180mg/kg (180mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03773,
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenReactant for preparation of:• ;Indoleacetic acid analogs as differentiation-inducing and antiproliferative agents for human myeloblastoma cells1• ;Indole-carboxamide derivatives as inhibitors of lipid peroxidation and superoxide anion formation2• ;Indole carboxamides as hyaluronidase inhibitors3• ;Fuconojirimycin derivatives as inhibitors of α-fucosidases4• ;Indole-2 and 3-carboxamides as selective cyclooxygenase-2 inhibitors5• ;Indole amides as antihistaminic agents6