2-{[2-(trifluoromethyl)quinazolin-4-yl]amino}butanoic acid

• ChemBase ID: 270653
• Molecular Formular: C13H12F3N3O2
• Molecular Mass: 299.2484896
• Monoisotopic Mass: 299.0881613
• SMILES: c1(nc(nc2c1cccc2)C(F)(F)F)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)Nc1nc(nc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C13H12F3N3O2/c1-2-8(11(20)21)17-10-7-5-3-4-6-9(7)18-12(19-10)13(14,15)16/h3-6,8H,2H2,1H3,(H,20,21)(H,17,18,19)
• InChIKey: ADUPJRYNOQTDMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(trifluoromethyl)quinazolin-4-yl]amino}butanoic acid
• IUPAC Traditional name: 2-{[2-(trifluoromethyl)quinazolin-4-yl]amino}butanoic acid
• Synonyms: 2-{[2-(trifluoromethyl)quinazolin-4-yl]amino}butanoic acid

Database IDs

• MDL Number: MFCD08758421
• PubChem SID: 164326563
• PubChem CID: 20998397

CALCULATED PROPERTIES

• Acid pKa: 3.875368
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1034112
• LogD (pH = 7.4): 0.47849983
• Log P: 3.7348044
• Molar Refractivity: 70.0449 cm^3
• Polarizability: 26.221226 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.154

Product Information

• Purity: 95%