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

• ChemBase ID: 40186
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: n1(C(=O)OC(C)(C)C)cc(c2c1cccc2)CO
• Canonical SMILES: OCc1cn(c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H17NO3/c1-14(2,3)18-13(17)15-8-10(9-16)11-6-4-5-7-12(11)15/h4-8,16H,9H2,1-3H3
• InChIKey: OOVPQKQFSDFRFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(hydroxymethyl)-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(hydroxymethyl)indole-1-carboxylate
• Synonyms: tert-Butyl 3-(hydroxymethyl)-1H-indole-1-carboxylate; tert-Butyl 3-(hydroxymethyl)indole-1-carboxylate; 3-Hydroxymethyl-1H-indole-1-carboxylic Acid 1,1-Dimethylethyl Ester; 3-Hydroxymethyl-1H-indole-1-carboxylic Acid tert-Butyl Ester; 1-Boc-3-Hydroxymethylindole; tert-Butyl 3-(hydroxymethyl)-1H-indole-1-carboxylate; 3-(Hydroxymethyl)-1H-indole, N-BOC protected

Database IDs

• CAS Number: 96551-22-3
• MDL Number: MFCD05864717
• PubChem SID: 162044949
• PubChem CID: 11075767

CALCULATED PROPERTIES

• Acid pKa: 14.934219
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.297718
• LogD (pH = 7.4): 2.2977178
• Log P: 2.297718
• Molar Refractivity: 68.6599 cm^3
• Polarizability: 27.941761 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Light Brown Solid
• Melting Point: Oil

Safety Information

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

Product Information

• Purity: >95%; 95+%; 97%

DETAILS

Toronto Research Chemicals - H946760

Can be used in the preparation of arylpiperidinones for treatment of inflammation.