5-amino-2-(3-fluorophenyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 58639
• Molecular Formular: C10H8FN3O2
• Molecular Mass: 221.1878232
• Monoisotopic Mass: 221.06005473
• SMILES: o1c(c(nc1c1cc(ccc1)F)C(=O)N)N
• Canonical SMILES: Fc1cccc(c1)c1oc(c(n1)C(=O)N)N
• InChI: InChI=1S/C10H8FN3O2/c11-6-3-1-2-5(4-6)10-14-7(8(12)15)9(13)16-10/h1-4H,13H2,(H2,12,15)
• InChIKey: BSNOBRWMGRECQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(3-fluorophenyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 5-amino-2-(3-fluorophenyl)-1,3-oxazole-4-carboxamide
• Synonyms: 5-Amino-2-(3-fluorophenyl)-1,3-oxazole-4-carboxamide

Database IDs

• MDL Number: MFCD15146552
• PubChem SID: 162063402
• PubChem CID: 46318408

CALCULATED PROPERTIES

• Acid pKa: 14.139893
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.229465
• LogD (pH = 7.4): 1.2294651
• Log P: 1.229465
• Molar Refractivity: 64.7455 cm^3
• Polarizability: 20.330711 Å^3
• Polar Surface Area: 95.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false