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

• ChemBase ID: 66331
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: n1(cc(c2cccc(c12)C)CO)C(=O)OC(C)(C)C
• Canonical SMILES: OCc1cn(c2c1cccc2C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H19NO3/c1-10-6-5-7-12-11(9-17)8-16(13(10)12)14(18)19-15(2,3)4/h5-8,17H,9H2,1-4H3
• InChIKey: MVJAYBRLSHLWPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 914349-10-3
• MDL Number: MFCD05864716
• PubChem SID: 162032069
• PubChem CID: 40428537

CALCULATED PROPERTIES

• Acid pKa: 14.980709
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8111393
• LogD (pH = 7.4): 2.8111393
• Log P: 2.8111393
• Molar Refractivity: 73.7011 cm^3
• Polarizability: 29.707478 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%