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

• ChemBase ID: 31019
• Molecular Formular: C11H8F3N3O2
• Molecular Mass: 271.1953296
• Monoisotopic Mass: 271.05686117
• SMILES: c1(nc(c2c(n1)cccc2)NCC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)CNc1nc(nc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C11H8F3N3O2/c12-11(13,14)10-16-7-4-2-1-3-6(7)9(17-10)15-5-8(18)19/h1-4H,5H2,(H,18,19)(H,15,16,17)
• InChIKey: BTRMSWZRDKORIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08758419
• PubChem SID: 160994326
• PubChem CID: 16876282

CALCULATED PROPERTIES

• Acid pKa: 3.6962023
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9114982
• LogD (pH = 7.4): -0.6265922
• Log P: 2.7170997
• Molar Refractivity: 61.027 cm^3
• Polarizability: 22.609407 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.316

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%