methyl 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}butanoate

• ChemBase ID: 41020
• Molecular Formular: C11H12ClF3N2O2
• Molecular Mass: 296.6733896
• Monoisotopic Mass: 296.05393997
• SMILES: c1(cc(c(nc1)NCCCC(=O)OC)Cl)C(F)(F)F
• Canonical SMILES: COC(=O)CCCNc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C11H12ClF3N2O2/c1-19-9(18)3-2-4-16-10-8(12)5-7(6-17-10)11(13,14)15/h5-6H,2-4H2,1H3,(H,16,17)
• InChIKey: BWMGEOWYULCWDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}butanoate
• IUPAC Traditional name: methyl 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}butanoate
• Synonyms: Methyl 4-[3-chloro-5-(trifluoromethyl)pyridin-2-ylamino]butyrate; Methyl 4-[3-chloro-5-(trifluoromethyl)pyridin-2-ylamino]butanoate; Methyl 4-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}butanoate

Database IDs

• CAS Number: 332361-10-1
• MDL Number: MFCD00172609
• PubChem SID: 162045783
• PubChem CID: 2775342

CALCULATED PROPERTIES

• Acid pKa: 19.27843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4471593
• LogD (pH = 7.4): 2.4541633
• Log P: 2.4542534
• Molar Refractivity: 65.495 cm^3
• Polarizability: 23.831676 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48 °C; 46-48°C

Safety Information

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

Product Information

• Purity: >95%