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

• ChemBase ID: 54268
• Molecular Formular: C12H10F3N3O2
• Molecular Mass: 285.2219096
• Monoisotopic Mass: 285.07251124
• SMILES: c1ccc2c(c1)c(nc(n2)C(F)(F)F)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(c1nc(nc2c1cccc2)C(F)(F)F)C
• InChI: InChI=1S/C12H10F3N3O2/c1-18(6-9(19)20)10-7-4-2-3-5-8(7)16-11(17-10)12(13,14)15/h2-5H,6H2,1H3,(H,19,20)
• InChIKey: VTMCMZAGUXRKCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08758433
• PubChem SID: 162059031
• PubChem CID: 16876286

CALCULATED PROPERTIES

• Acid pKa: 3.809737
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6680218
• LogD (pH = 7.4): 0.07256243
• Log P: 3.362891
• Molar Refractivity: 65.2618 cm^3
• Polarizability: 24.41282 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%