tert-butyl 7-(benzyloxy)-3-(hydroxymethyl)-1H-indole-1-carboxylate

• ChemBase ID: 66339
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: n1(cc(c2cccc(c12)OCc1ccccc1)CO)C(=O)OC(C)(C)C
• Canonical SMILES: OCc1cn(c2c1cccc2OCc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H23NO4/c1-21(2,3)26-20(24)22-12-16(13-23)17-10-7-11-18(19(17)22)25-14-15-8-5-4-6-9-15/h4-12,23H,13-14H2,1-3H3
• InChIKey: QMFWWQIBMLWJTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-(benzyloxy)-3-(hydroxymethyl)-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 7-(benzyloxy)-3-(hydroxymethyl)indole-1-carboxylate
• Synonyms: 1-Boc-7-benzyloxy-3-hydroxymethylindole; 7-Benzyloxy-3-hydroxymethylindole-1-carboxylic acid tert-butyl ester; 7-Benzyloxy-3-(hydroxymethyl)indole, N-BOC protected 98%

Database IDs

• CAS Number: 914349-16-9
• MDL Number: MFCD05864726
• PubChem SID: 162032077
• PubChem CID: 40428543

CALCULATED PROPERTIES

• Acid pKa: 14.997319
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8645198
• LogD (pH = 7.4): 3.8645198
• Log P: 3.8645198
• Molar Refractivity: 99.7357 cm^3
• Polarizability: 40.060883 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%