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

• ChemBase ID: 283601
• Molecular Formular: C10H7F2NO3
• Molecular Mass: 227.1642864
• Monoisotopic Mass: 227.03939953
• SMILES: C1(=NOC(C1)c1cc(c(cc1)F)F)C(=O)O
• Canonical SMILES: OC(=O)C1=NOC(C1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C10H7F2NO3/c11-6-2-1-5(3-7(6)12)9-4-8(10(14)15)13-16-9/h1-3,9H,4H2,(H,14,15)
• InChIKey: WIFXKNNOSGOZBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10001545
• PubChem SID: 180669132
• PubChem CID: 25248673

CALCULATED PROPERTIES

• Acid pKa: 2.947945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.04848658
• LogD (pH = 7.4): -1.019155
• Log P: 2.4613004
• Molar Refractivity: 49.1496 cm^3
• Polarizability: 18.532495 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.715

Product Information

• Purity: 95%