tert-butyl 5-hydroxy-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase ID: 806536
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: c1cc2c(c(c1)O)CCCN2C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCc2c1cccc2O)OC(C)(C)C
• InChI: InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-9-5-6-10-11(15)7-4-8-12(10)16/h4,7-8,16H,5-6,9H2,1-3H3
• InChIKey: IQSVBPWPSPPZPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-hydroxy-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate
• Synonyms: TERT-BUTYL 5-HYDROXY-3,4-DIHYDROQUINOLINE-1(2H)-CARBOXYLATE

Database IDs

• CAS Number: 497068-73-2

CALCULATED PROPERTIES

• Acid pKa: 8.995272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9290268
• LogD (pH = 7.4): 2.9183435
• Log P: 2.929165
• Molar Refractivity: 69.3576 cm^3
• Polarizability: 26.824068 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%