2-[7-(benzyloxy)-1H-indol-3-yl]ethan-1-amine

• ChemBase ID: 104142
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: NCCc1c[nH]c2c(OCc3ccccc3)cccc12
• Canonical SMILES: NCCc1c[nH]c2c1cccc2OCc1ccccc1
• InChI: InChI=1S/C17H18N2O/c18-10-9-14-11-19-17-15(14)7-4-8-16(17)20-12-13-5-2-1-3-6-13/h1-8,11,19H,9-10,12,18H2
• InChIKey: JOYGWYISRWPUIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[7-(benzyloxy)-1H-indol-3-yl]ethan-1-amine
• IUPAC Traditional name: 2-[7-(benzyloxy)-1H-indol-3-yl]ethanamine
• Synonyms: 7-Benzyloxytryptamine; 7-BENZYLOXYTRYPTAMINE; 7-苄氧色胺

Database IDs

• CAS Number: 31677-75-5
• MDL Number: MFCD00047199
• PubChem SID: 162091008; 24891623
• PubChem CID: 260806

CALCULATED PROPERTIES

• Acid pKa: 16.267214
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.045127403
• LogD (pH = 7.4): 0.7750439
• Log P: 3.0532393
• Molar Refractivity: 81.4487 cm^3
• Polarizability: 32.869595 Å^3
• Polar Surface Area: 51.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: tan powder

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Grade: analytical standard, for drug analysis
• Empirical Formula (Hill Notation): C17H18N2O

DETAILS

MP Biomedicals - 02154847

Tan powder.