tert-butyl 6-hydroxy-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase ID: 806534
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: c1cc2c(cc1O)CCCN2C(=O)OC(C)(C)C
• Canonical SMILES: Oc1ccc2c(c1)CCCN2C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-8-4-5-10-9-11(16)6-7-12(10)15/h6-7,9,16H,4-5,8H2,1-3H3
• InChIKey: OGBQDYFDULGJAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-hydroxy-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC Traditional name: tert-butyl 6-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate
• Synonyms: TERT-BUTYL 6-HYDROXY-3,4-DIHYDROQUINOLINE-1(2H)-CARBOXYLATE

Database IDs

• CAS Number: 327044-56-4

CALCULATED PROPERTIES

• Acid pKa: 9.179565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9290745
• LogD (pH = 7.4): 2.9220536
• Log P: 2.929165
• Molar Refractivity: 69.3576 cm^3
• Polarizability: 26.823078 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%