3-(3-aminopyridin-2-yl)-4-methyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one

• ChemBase ID: 282919
• Molecular Formular: C10H10F3N3O2
• Molecular Mass: 261.2005096
• Monoisotopic Mass: 261.07251124
• SMILES: N1(C(=O)OC(C1C)C(F)(F)F)c1ncccc1N
• Canonical SMILES: O=C1OC(C(N1c1ncccc1N)C)C(F)(F)F
• InChI: InChI=1S/C10H10F3N3O2/c1-5-7(10(11,12)13)18-9(17)16(5)8-6(14)3-2-4-15-8/h2-5,7H,14H2,1H3
• InChIKey: UIAIMYWRLFFWSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-aminopyridin-2-yl)-4-methyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-(3-aminopyridin-2-yl)-4-methyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one
• Synonyms: 3-(3-aminopyridin-2-yl)-4-methyl-5-(trifluoromethyl)-1,3-oxazolidin-2-one

Database IDs

• MDL Number: MFCD22392253
• PubChem SID: 180668450
• PubChem CID: 71874106

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.502081
• Log P: 1.5020859
• Molar Refractivity: 56.0876 cm^3
• Polarizability: 20.53044 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• LogD (pH = 5.5): 1.5016946
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 0.881

Product Information

• Purity: 95%