2-chloro-1-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethan-1-one

• ChemBase ID: 250420
• Molecular Formular: C13H14ClNO
• Molecular Mass: 235.70936
• Monoisotopic Mass: 235.07639175
• SMILES: N1(C(=O)CCl)CC=C(CC1)c1ccccc1
• Canonical SMILES: ClCC(=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C13H14ClNO/c14-10-13(16)15-8-6-12(7-9-15)11-4-2-1-3-5-11/h1-6H,7-10H2
• InChIKey: YSEXRKIDWWQBJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
• Synonyms: 1-(chloroacetyl)-4-phenyl-1,2,3,6-tetrahydropyridine

Database IDs

• MDL Number: MFCD07352238
• PubChem SID: 164306330
• PubChem CID: 7131060

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.114658
• LogD (pH = 7.4): 2.114658
• Log P: 2.114658
• Molar Refractivity: 66.4941 cm^3
• Polarizability: 25.345573 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 1.9

Product Information

• Purity: 95%