1-[3-bromo-6-(prop-2-en-1-yl)-1,2,5,6-tetrahydropyridin-2-yl]propan-2-one hydrochloride

• ChemBase ID: 55147
• Molecular Formular: C11H17BrClNO
• Molecular Mass: 294.61578
• Monoisotopic Mass: 293.01820385
• SMILES: C1C(NC(C(=C1)Br)CC(=O)C)CC=C.Cl
• Canonical SMILES: C=CCC1CC=C(C(N1)CC(=O)C)Br.Cl
• InChI: InChI=1S/C11H16BrNO.ClH/c1-3-4-9-5-6-10(12)11(13-9)7-8(2)14;/h3,6,9,11,13H,1,4-5,7H2,2H3;1H
• InChIKey: DDSKDUWPOQRQRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-bromo-6-(prop-2-en-1-yl)-1,2,5,6-tetrahydropyridin-2-yl]propan-2-one hydrochloride
• IUPAC Traditional name: 1-[3-bromo-6-(prop-2-en-1-yl)-1,2,5,6-tetrahydropyridin-2-yl]propan-2-one hydrochloride
• Synonyms: 1-(6-Allyl-3-bromo-1,2,5,6-tetrahydropyridin-2-yl) acetone hydrochloride

Database IDs

• MDL Number: MFCD13248663
• PubChem SID: 162059910
• PubChem CID: 56773488

CALCULATED PROPERTIES

• Acid pKa: 18.177702
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6614603
• LogD (pH = 7.4): 1.0484563
• Log P: 2.0370111
• Molar Refractivity: 62.9254 cm^3
• Polarizability: 24.043133 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false