tert-butyl 3-(hydroxymethyl)-5-methoxy-1H-indole-1-carboxylate

• ChemBase ID: 40191
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: n1(C(=O)OC(C)(C)C)cc(c2c1ccc(c2)OC)CO
• Canonical SMILES: OCc1cn(c2c1cc(OC)cc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H19NO4/c1-15(2,3)20-14(18)16-8-10(9-17)12-7-11(19-4)5-6-13(12)16/h5-8,17H,9H2,1-4H3
• InChIKey: OYKYYDIURXPHSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(hydroxymethyl)-5-methoxy-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(hydroxymethyl)-5-methoxyindole-1-carboxylate
• Synonyms: tert-Butyl 3-(hydroxymethyl)-5-methoxy-1H-indole-1-carboxylate; 1-Boc-3-Hydroxymethyl-5-methoxyindole; tert-butyl 3-(hydroxymethyl)-5-methoxy-1H-indole-1-carboxylate; 3-(Hydroxymethyl)-5-methoxy-1H-indole, N-BOC protected 98%

Database IDs

• CAS Number: 600136-09-2
• MDL Number: MFCD05864718
• PubChem SID: 162044954
• PubChem CID: 10934730

CALCULATED PROPERTIES

• Acid pKa: 14.977334
• 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: 30.454914 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139 °C; 137-139°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%