tert-butyl 6-hydroxy-1H-indole-1-carboxylate

• ChemBase ID: 82956
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: n1(ccc2c1cc(cc2)O)C(=O)OC(C)(C)C
• Canonical SMILES: Oc1ccc2c(c1)n(cc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H15NO3/c1-13(2,3)17-12(16)14-7-6-9-4-5-10(15)8-11(9)14/h4-8,15H,1-3H3
• InChIKey: SIBDMWFBALQFSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-hydroxy-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 6-hydroxyindole-1-carboxylate
• Synonyms: 6-Hydroxyindole, N-BOC protected; tert-Butyl 6-hydroxy-1H-indole-1-carboxylate

Database IDs

• CAS Number: 898746-82-2
• MDL Number: MFCD08272252
• PubChem SID: 162070075
• PubChem CID: 24728908

CALCULATED PROPERTIES

• Acid pKa: 9.374977
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7614448
• LogD (pH = 7.4): 2.7569554
• Log P: 2.7615023
• Molar Refractivity: 63.8249 cm^3
• Polarizability: 26.08542 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%