tert-butyl 4-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridine-1-carboxylate

• ChemBase ID: 246853
• Molecular Formular: C16H21NO3
• Molecular Mass: 275.34284
• Monoisotopic Mass: 275.15214354
• SMILES: C(=O)(N1CC=C(c2ccc(cc2)O)CC1)OC(C)(C)C
• Canonical SMILES: Oc1ccc(cc1)C1=CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H21NO3/c1-16(2,3)20-15(19)17-10-8-13(9-11-17)12-4-6-14(18)7-5-12/h4-8,18H,9-11H2,1-3H3
• InChIKey: IHGZHBNHLRIXET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
• Synonyms: tert-butyl 4-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridine-1-carboxylate

Database IDs

• PubChem SID: 164302763
• PubChem CID: 66837593

CALCULATED PROPERTIES

• Acid pKa: 9.472331
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9469538
• LogD (pH = 7.4): 2.94336
• Log P: 2.9469998
• Molar Refractivity: 79.151 cm^3
• Polarizability: 30.347937 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 3.505

Product Information

• Purity: 95%