3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

• ChemBase ID: 256593
• Molecular Formular: C10H8FNO3
• Molecular Mass: 209.1738232
• Monoisotopic Mass: 209.04882134
• SMILES: N1=C(CC(O1)C(=O)O)c1cc(F)ccc1
• Canonical SMILES: OC(=O)C1ON=C(C1)c1cccc(c1)F
• InChI: InChI=1S/C10H8FNO3/c11-7-3-1-2-6(4-7)8-5-9(10(13)14)15-12-8/h1-4,9H,5H2,(H,13,14)
• InChIKey: TXCSUIQCEFRHID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-(3-fluorophenyl)-4,5-dihydroisoxazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD10686933
• PubChem SID: 164312503
• PubChem CID: 19863021

CALCULATED PROPERTIES

• Acid pKa: 2.612163
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6225638
• LogD (pH = 7.4): -1.7620635
• Log P: 1.1428063
• Molar Refractivity: 48.9514 cm^3
• Polarizability: 18.6893 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 2.031

Product Information

• Purity: 95%