tert-butyl 3-(hydroxymethyl)-6-methoxy-1H-indole-1-carboxylate

• ChemBase ID: 66328
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: n1(cc(c2ccc(cc12)OC)CO)C(=O)OC(C)(C)C
• Canonical SMILES: OCc1cn(c2c1ccc(c2)OC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H19NO4/c1-15(2,3)20-14(18)16-8-10(9-17)12-6-5-11(19-4)7-13(12)16/h5-8,17H,9H2,1-4H3
• InChIKey: KBVNEMXMHZMBBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(hydroxymethyl)-6-methoxy-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(hydroxymethyl)-6-methoxyindole-1-carboxylate
• Synonyms: 3-(Hydroxymethyl)-6-methoxy-1H-indole-1-carboxylic acid tert-butyl ester; 3-(Hydroxymethyl)-6-methoxy-1H-indole, N-BOC protected 98%; 1-Boc-3-Hydroxymethyl-6-methoxyindole

Database IDs

• CAS Number: 914349-08-9
• MDL Number: MFCD05864714
• PubChem SID: 162032066
• PubChem CID: 40428535

CALCULATED PROPERTIES

• Acid pKa: 14.945208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1400466
• LogD (pH = 7.4): 2.1400466
• Log P: 2.1400466
• Molar Refractivity: 75.1231 cm^3
• Polarizability: 30.45397 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%