tert-butyl 8-hydroxy-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase ID: 261041
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: N1(C(=O)OC(C)(C)C)c2c(O)cccc2CCC1
• Canonical SMILES: O=C(N1CCCc2c1c(O)ccc2)OC(C)(C)C
• InChI: InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-9-5-7-10-6-4-8-11(16)12(10)15/h4,6,8,16H,5,7,9H2,1-3H3
• InChIKey: FIWQQSPYRGHGEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 8-hydroxy-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC Traditional name: tert-butyl 8-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate
• Synonyms: tert-butyl 8-hydroxy-1,2,3,4-tetrahydroquinoline-1-carboxylate; TERT-BUTYL 8-HYDROXY-3,4-DIHYDROQUINOLINE-1(2H)-CARBOXYLATE

Database IDs

• CAS Number: 676255-10-0
• MDL Number: MFCD08275030
• PubChem SID: 164316951
• PubChem CID: 45791696

CALCULATED PROPERTIES

• Acid pKa: 8.4843445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9287179
• LogD (pH = 7.4): 2.895042
• Log P: 2.929165
• Molar Refractivity: 69.3576 cm^3
• Polarizability: 26.82539 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 2.761

Product Information

• Purity: 95%; 98%