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

• ChemBase ID: 279855
• Molecular Formular: C9H9F3N2O2
• Molecular Mass: 234.1751696
• Monoisotopic Mass: 234.0616122
• SMILES: C(c1cnc(NCCC(=O)O)cc1)(F)(F)F
• Canonical SMILES: OC(=O)CCNc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C9H9F3N2O2/c10-9(11,12)6-1-2-7(14-5-6)13-4-3-8(15)16/h1-2,5H,3-4H2,(H,13,14)(H,15,16)
• InChIKey: ZHGQGCJKKMQORT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444985
• PubChem SID: 164335765
• PubChem CID: 16228410

CALCULATED PROPERTIES

• Acid pKa: 3.7353537
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.31630868
• LogD (pH = 7.4): -1.7189533
• Log P: -0.13053067
• Molar Refractivity: 51.1661 cm^3
• Polarizability: 18.024412 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.886

Product Information

• Purity: 95%