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

• ChemBase ID: 283568
• Molecular Formular: C10H8FNO3
• Molecular Mass: 209.1738232
• Monoisotopic Mass: 209.04882134
• SMILES: C1(=NOC(C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)C1ON=C(C1)C(=O)O
• InChI: InChI=1S/C10H8FNO3/c11-7-3-1-2-6(4-7)9-5-8(10(13)14)12-15-9/h1-4,9H,5H2,(H,13,14)
• InChIKey: ZCNZQAKXRVSUJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10001631
• PubChem SID: 180669099
• PubChem CID: 25248757

CALCULATED PROPERTIES

• Acid pKa: 3.2613773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0991348
• LogD (pH = 7.4): -1.1154048
• Log P: 2.3185983
• Molar Refractivity: 48.9332 cm^3
• Polarizability: 18.696686 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.642

Product Information

• Purity: 95%