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

• ChemBase ID: 40770
• Molecular Formular: C10H10ClF3N2O2
• Molecular Mass: 282.6468096
• Monoisotopic Mass: 282.03828991
• SMILES: c1(cc(c(nc1)NCCCC(=O)O)Cl)C(F)(F)F
• Canonical SMILES: OC(=O)CCCNc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C10H10ClF3N2O2/c11-7-4-6(10(12,13)14)5-16-9(7)15-3-1-2-8(17)18/h4-5H,1-3H2,(H,15,16)(H,17,18)
• InChIKey: OZYZTDVTXHXOKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}butanoic acid
• IUPAC Traditional name: 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}butanoic acid
• Synonyms: 4-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}butanoic acid; 4-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-amino}butanoic acid; 4-[3-Chloro-5-(trifluoromethyl)pyridin-2-ylamino]butyric acid 97%

Database IDs

• MDL Number: MFCD00172556
• PubChem SID: 162045533
• PubChem CID: 2773862

CALCULATED PROPERTIES

• Acid pKa: 3.33535
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.37809598
• LogD (pH = 7.4): -1.0446615
• Log P: 1.5656235
• Molar Refractivity: 60.7259 cm^3
• Polarizability: 21.826416 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 95 °C; 92-95°C

Safety Information

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

Product Information

• Purity: >95%