tert-butyl 5-hydroxy-1H-indole-1-carboxylate

• ChemBase ID: 67436
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: n1(ccc2cc(ccc12)O)C(=O)OC(C)(C)C
• Canonical SMILES: Oc1ccc2c(c1)ccn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H15NO3/c1-13(2,3)17-12(16)14-7-6-9-8-10(15)4-5-11(9)14/h4-8,15H,1-3H3
• InChIKey: BYFYKCHJFIWCPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-hydroxy-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-hydroxyindole-1-carboxylate
• Synonyms: N-Boc-5-Hydroxyindole

Database IDs

• CAS Number: 434958-85-7
• MDL Number: MFCD08272246
• PubChem SID: 162033171
• PubChem CID: 22596220

CALCULATED PROPERTIES

• Acid pKa: 9.55359
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.761464
• LogD (pH = 7.4): 2.7584827
• Log P: 2.7615023
• Molar Refractivity: 63.8249 cm^3
• Polarizability: 26.086416 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%