2-[2-amino-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid

• ChemBase ID: 31219
• Molecular Formular: C11H9FN2O2S
• Molecular Mass: 252.2647632
• Monoisotopic Mass: 252.03687676
• SMILES: c1(c(nc(s1)N)c1ccc(cc1)F)CC(=O)O
• Canonical SMILES: OC(=O)Cc1sc(nc1c1ccc(cc1)F)N
• InChI: InChI=1S/C11H9FN2O2S/c12-7-3-1-6(2-4-7)10-8(5-9(15)16)17-11(13)14-10/h1-4H,5H2,(H2,13,14)(H,15,16)
• InChIKey: QHQIVMZJIAKRFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
• IUPAC Traditional name: [2-amino-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
• Synonyms: [2-Amino-4-(4-fluoro-phenyl)-thiazol-5-yl]-acetic acid

Database IDs

• MDL Number: MFCD08052633
• PubChem SID: 160994526
• PubChem CID: 18801823

CALCULATED PROPERTIES

• Acid pKa: 4.668755
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3318449
• LogD (pH = 7.4): -0.41020417
• Log P: 2.0334206
• Molar Refractivity: 61.5124 cm^3
• Polarizability: 24.09282 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false