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

• ChemBase ID: 273818
• Molecular Formular: C9H8ClF3N2O2
• Molecular Mass: 268.6202296
• Monoisotopic Mass: 268.02263985
• SMILES: C(c1cc(c(nc1)NCCC(=O)O)Cl)(F)(F)F
• Canonical SMILES: OC(=O)CCNc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C9H8ClF3N2O2/c10-6-3-5(9(11,12)13)4-15-8(6)14-2-1-7(16)17/h3-4H,1-2H2,(H,14,15)(H,16,17)
• InChIKey: NFAWCGNEVAXAQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}propanoic acid
• IUPAC Traditional name: 3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}propanoic acid
• Synonyms: 3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}propanoic acid

Database IDs

• MDL Number: MFCD09944771
• PubChem SID: 164329728
• PubChem CID: 24705380

CALCULATED PROPERTIES

• Acid pKa: 3.230756
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.052576717
• LogD (pH = 7.4): -1.3772923
• Log P: 1.1644019
• Molar Refractivity: 55.9709 cm^3
• Polarizability: 20.04979 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 2.645

Product Information

• Purity: 95%