1-benzyl-1,2,3,6-tetrahydropyridine-4-carboxylic acid

• ChemBase ID: 293959
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: O=C(C1=CCN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC(=O)C1=CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C13H15NO2/c15-13(16)12-6-8-14(9-7-12)10-11-4-2-1-3-5-11/h1-6H,7-10H2,(H,15,16)
• InChIKey: OPFAYLIVQXUGBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1,2,3,6-tetrahydropyridine-4-carboxylic acid
• IUPAC Traditional name: 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylic acid
• Synonyms: 1-Benzyl-1,2,3,6-tetrahydropyridine-4-carboxylic acid

Database IDs

• CAS Number: 79858-48-3
• MDL Number: MFCD11100769
• PubChem SID: 180679490
• PubChem CID: 19419127

CALCULATED PROPERTIES

• Acid pKa: 4.1656156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.74435794
• LogD (pH = 7.4): -0.7418984
• Log P: -0.7336707
• Molar Refractivity: 63.7045 cm^3
• Polarizability: 24.281883 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%