4-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase ID: 252463
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: C(=O)(N1CC=C(c2ccc(cc2)O)CC1)N
• Canonical SMILES: Oc1ccc(cc1)C1=CCN(CC1)C(=O)N
• InChI: InChI=1S/C12H14N2O2/c13-12(16)14-7-5-10(6-8-14)9-1-3-11(15)4-2-9/h1-5,15H,6-8H2,(H2,13,16)
• InChIKey: OZNIYJNXZKXAAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444333
• PubChem SID: 164308373
• PubChem CID: 16227231

CALCULATED PROPERTIES

• Acid pKa: 9.472367
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9401574
• LogD (pH = 7.4): 0.936564
• Log P: 0.9402035
• Molar Refractivity: 62.3985 cm^3
• Polarizability: 23.427595 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): -0.158

Product Information

• Purity: 95%