methyl 3-chloro-2-(piperazin-1-yl)-5-(trifluoromethyl)pyridine-4-carboxylate

• ChemBase ID: 43336
• Molecular Formular: C12H13ClF3N3O2
• Molecular Mass: 323.6987296
• Monoisotopic Mass: 323.06483901
• SMILES: c1(c(C(F)(F)F)cnc(c1Cl)N1CCNCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(Cl)c(ncc1C(F)(F)F)N1CCNCC1
• InChI: InChI=1S/C12H13ClF3N3O2/c1-21-11(20)8-7(12(14,15)16)6-18-10(9(8)13)19-4-2-17-3-5-19/h6,17H,2-5H2,1H3
• InChIKey: TUYRDRBMLUUBHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-2-(piperazin-1-yl)-5-(trifluoromethyl)pyridine-4-carboxylate
• IUPAC Traditional name: methyl 3-chloro-2-(piperazin-1-yl)-5-(trifluoromethyl)pyridine-4-carboxylate
• Synonyms: Methyl 3-chloro-2-piperazino-5-(trifluoromethyl)isonicotinate

Database IDs

• MDL Number: MFCD12025894
• PubChem SID: 162048099
• PubChem CID: 40148082

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.52046263
• LogD (pH = 7.4): 1.0762844
• Log P: 2.4075165
• Molar Refractivity: 72.2024 cm^3
• Polarizability: 26.454632 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 76 °C; 75-76°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%