tert-butyl 3-(hydroxymethyl)-2-methyl-1H-indole-1-carboxylate

• ChemBase ID: 66336
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: n1(c(c(c2ccccc12)CO)C)C(=O)OC(C)(C)C
• Canonical SMILES: OCc1c(C)n(c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H19NO3/c1-10-12(9-17)11-7-5-6-8-13(11)16(10)14(18)19-15(2,3)4/h5-8,17H,9H2,1-4H3
• InChIKey: KAEXNZCDBTXDKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(hydroxymethyl)-2-methyl-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(hydroxymethyl)-2-methylindole-1-carboxylate
• Synonyms: tert-Butyl 3-(hydroxymethyl)-2-methyl-1H-indole-1-carboxylate; 3-(Hydroxymethyl)-2-methyl-1H-indole, N-BOC protected 98%; 1-Boc-3-Hydroxymethyl-2-methylindole

Database IDs

• CAS Number: 914349-13-6
• MDL Number: MFCD05864723
• PubChem SID: 162032074
• PubChem CID: 40428540

CALCULATED PROPERTIES

• Acid pKa: 14.955163
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4972792
• LogD (pH = 7.4): 2.4972792
• Log P: 2.4972792
• Molar Refractivity: 73.8096 cm^3
• Polarizability: 29.705711 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+%; 97%