1-[4-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one

• ChemBase ID: 252059
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: N1(C(=O)C)CC=C(c2ccc(cc2)O)CC1
• Canonical SMILES: Oc1ccc(cc1)C1=CCN(CC1)C(=O)C
• InChI: InChI=1S/C13H15NO2/c1-10(15)14-8-6-12(7-9-14)11-2-4-13(16)5-3-11/h2-6,16H,7-9H2,1H3
• InChIKey: BRVDNGAEPQQJOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• Synonyms: 4-(1-acetyl-1,2,3,6-tetrahydropyridin-4-yl)phenol

Database IDs

• MDL Number: MFCD07850227
• PubChem SID: 164307969
• PubChem CID: 9115248

CALCULATED PROPERTIES

• Acid pKa: 9.472415
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2737025
• LogD (pH = 7.4): 1.2701099
• Log P: 1.273749
• Molar Refractivity: 63.7218 cm^3
• Polarizability: 24.130259 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 0.618

Product Information

• Purity: 95%