5,6-bis(benzyloxy)-1H-indole

• ChemBase ID: 109637
• Molecular Formular: C22H19NO2
• Molecular Mass: 329.39176
• Monoisotopic Mass: 329.14157885
• SMILES: C(Oc1cc2c(cc[nH]2)cc1OCc1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)COc1cc2[nH]ccc2cc1OCc1ccccc1
• InChI: InChI=1S/C22H19NO2/c1-3-7-17(8-4-1)15-24-21-13-19-11-12-23-20(19)14-22(21)25-16-18-9-5-2-6-10-18/h1-14,23H,15-16H2
• InChIKey: JEUGWNYIRZKHDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-bis(benzyloxy)-1H-indole
• IUPAC Traditional name: 5,6-bis(benzyloxy)-1H-indole
• Synonyms: 5,6-DIBENZYLOXYINDOLE; 5,6-Bis(benzyloxy)indole; NSC 83220; 5,6-Dibenzyloxyindole; 5,6-Bis(benzyloxy)-1H-indole; 5,6-二苄氧基吲哚

Database IDs

• CAS Number: 4790-19-6
• MDL Number: MFCD00022779
• PubChem SID: 24893247; 162095213
• PubChem CID: 20920

CALCULATED PROPERTIES

• Acid pKa: 16.699768
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2056117
• LogD (pH = 7.4): 5.2056117
• Log P: 5.2056117
• Molar Refractivity: 99.2961 cm^3
• Polarizability: 39.840446 Å^3
• Polar Surface Area: 34.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%; 95+%; 97%

DETAILS

MP Biomedicals - 05211966

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D0628

Application
Reactant for preparation of:CB2 Cannabinoid Receptor ligands1Potent c-ABL inhibitors2A potent antioxidant agent occuring naturally in beetroot3