methyl 2-(piperazin-1-yl)-4-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase ID: 50983
• Molecular Formular: C12H14F3N3O2
• Molecular Mass: 289.2536696
• Monoisotopic Mass: 289.10381136
• SMILES: c1(c(N2CCNCC2)nccc1C(F)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1c(nccc1C(F)(F)F)N1CCNCC1
• InChI: InChI=1S/C12H14F3N3O2/c1-20-11(19)9-8(12(13,14)15)2-3-17-10(9)18-6-4-16-5-7-18/h2-3,16H,4-7H2,1H3
• InChIKey: OKNPNANNUFNWMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(piperazin-1-yl)-4-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(piperazin-1-yl)-4-(trifluoromethyl)pyridine-3-carboxylate
• Synonyms: Methyl 2-piperazino-4-(trifluoromethyl)nicotinate; Methyl 2-(piperazin-1-yl)-4-(trifluoromethyl)pyridine-3-carboxylate; 3-(Methoxycarbonyl)-2-(piperazin-1-yl)-4-(trifluoromethyl)pyridine; 1-[3-(Methoxycarbonyl)-4-(trifluoromethyl)pyridin-2-yl]piperazine; Methyl 2-(piperazin-1-yl)-4-(trifluoromethyl)nicotinate

Database IDs

• MDL Number: MFCD14584808
• PubChem SID: 162055746
• PubChem CID: 50853169

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1166555
• LogD (pH = 7.4): 0.48760962
• Log P: 1.8034719
• Molar Refractivity: 67.3976 cm^3
• Polarizability: 24.428144 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 63 °C; 62-63°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%