methyl 4-chloro-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]pyrrolidine-2-carboxylate

• ChemBase ID: 39654
• Molecular Formular: C12H11Cl2F3N2O2
• Molecular Mass: 343.1291496
• Monoisotopic Mass: 342.01496762
• SMILES: N1(c2ncc(cc2Cl)C(F)(F)F)C(C(=O)OC)CC(C1)Cl
• Canonical SMILES: COC(=O)C1CC(CN1c1ncc(cc1Cl)C(F)(F)F)Cl
• InChI: InChI=1S/C12H11Cl2F3N2O2/c1-21-11(20)9-3-7(13)5-19(9)10-8(14)2-6(4-18-10)12(15,16)17/h2,4,7,9H,3,5H2,1H3
• InChIKey: PPEKBMWOZHUDPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl 4-chloro-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]pyrrolidine-2-carboxylate
• Synonyms: Methyl 4-chloro-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-pyrrolidinecarboxylate; Methyl 4-chloro-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]pyrrolidine-2-carboxylate 97%

Database IDs

• MDL Number: MFCD00664157
• PubChem SID: 161002961
• PubChem CID: 2775333

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3884878
• LogD (pH = 7.4): 3.3884933
• Log P: 3.3884933
• Molar Refractivity: 71.9306 cm^3
• Polarizability: 26.892826 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 87 °C; 84-87°C

Safety Information

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

Product Information

• Purity: >95%