tert-butyl 7-hydroxy-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase ID: 806535
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: c1(cc2c(cc1)CCCN2C(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(N1CCCc2c1cc(O)cc2)OC(C)(C)C
• InChI: InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-8-4-5-10-6-7-11(16)9-12(10)15/h6-7,9,16H,4-5,8H2,1-3H3
• InChIKey: OVLDUSVFVMFMPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-hydroxy-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC Traditional name: tert-butyl 7-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate
• Synonyms: TERT-BUTYL 7-HYDROXY-3,4-DIHYDROQUINOLINE-1(2H)-CARBOXYLATE

Database IDs

• CAS Number: 676254-89-0

CALCULATED PROPERTIES

• Molar Refractivity: 69.3576 cm^3
• Polarizability: 26.823921 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.129407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9290636
• LogD (pH = 7.4): 2.9211912
• Log P: 2.929165

PROPERTIES

Product Information

• Purity: 98%