1-(3,4,5,6-tetrahydropyridin-2-yl)(1,2-13C2)ethan-1-one hydrochloride

• ChemBase ID: 159476
• Molecular Formular: C7H12ClNO
• Molecular Mass: 163.61458968
• Monoisotopic Mass: 163.06745137
• SMILES: C1CN=C(CC1)[13C](=O)[13CH3].Cl
• Canonical SMILES: [13CH3][13C](=O)C1=NCCCC1.Cl
• InChI: InChI=1S/C7H11NO.ClH/c1-6(9)7-4-2-3-5-8-7;/h2-5H2,1H3;1H/i1+1,6+1
• InChIKey: HBGCMUOZFASYRU-WVEBJHRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4,5,6-tetrahydropyridin-2-yl)(1,2-^1^3C₂)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(3,4,5,6-tetrahydropyridin-2-yl)(1,2-^1^3C₂)ethanone hydrochloride
• Synonyms: 1-(3,4,5,6-Tetrahydro-2-pyridinyl)ethanone-13C2 Hydrochloride; Methyl 3,4,5,6-Tetrahydro-2-pyridyl Ketone-13C2 Hydrochloride; 2-Acetyl-3,4,5,6-tetrahydropyridine-13C2 Hydrochloride(Technical Grade)

Database IDs

• PubChem SID: 162253611
• PubChem CID: 71313001

CALCULATED PROPERTIES

• Acid pKa: 18.432396
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2929732
• LogD (pH = 7.4): 1.3032757
• Log P: 1.3034087
• Molar Refractivity: 35.9909 cm^3
• Polarizability: 13.694504 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Brown Solid
• Melting Point: 94-99°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - A188502

Labelled 2-Acetyl-3,4,5,6-tetrahydropyridine (A188500). The most important bread flavor component.

REFERENCES

• Buttery, R.G., et al.: J. Agric. Food Chem., 43, 1878 (1995)