tert-butyl 4-phenyl-1,2,3,6-tetrahydropyridine-1-carboxylate

• ChemBase ID: 63702
• Molecular Formular: C16H21NO2
• Molecular Mass: 259.34344
• Monoisotopic Mass: 259.15722892
• SMILES: c1ccccc1C1=CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(N1CCC(=CC1)c1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C16H21NO2/c1-16(2,3)19-15(18)17-11-9-14(10-12-17)13-7-5-4-6-8-13/h4-9H,10-12H2,1-3H3
• InChIKey: OESDBFQMFCAJFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-phenyl-1,2,3,6-tetrahydropyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
• Synonyms: tert-Butyl 4-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate; tert-butyl 4-phenyl-1,2,3,6-tetrahydropyridine-1-carboxylate

Database IDs

• CAS Number: 186347-72-8
• MDL Number: MFCD11977149
• PubChem SID: 162029441
• PubChem CID: 15442738

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.250565
• LogD (pH = 7.4): 3.250565
• Log P: 3.250565
• Molar Refractivity: 77.1701 cm^3
• Polarizability: 29.75004 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.172

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%