2-[4-(1,2-oxazole-3-amido)phenyl]acetic acid

• ChemBase ID: 277553
• Molecular Formular: C12H10N2O4
• Molecular Mass: 246.2188
• Monoisotopic Mass: 246.06405681
• SMILES: c1(C(=O)Nc2ccc(CC(=O)O)cc2)nocc1
• Canonical SMILES: O=C(c1ccon1)Nc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C12H10N2O4/c15-11(16)7-8-1-3-9(4-2-8)13-12(17)10-5-6-18-14-10/h1-6H,7H2,(H,13,17)(H,15,16)
• InChIKey: HMHHOUOJXFLMSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,2-oxazole-3-amido)phenyl]acetic acid
• IUPAC Traditional name: [4-(1,2-oxazole-3-amido)phenyl]acetic acid
• Synonyms: 2-[4-(1,2-oxazole-3-amido)phenyl]acetic acid

Database IDs

• MDL Number: MFCD16528980
• PubChem SID: 164333463
• PubChem CID: 54594665

CALCULATED PROPERTIES

• Acid pKa: 3.3922327
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6417336
• LogD (pH = 7.4): -1.9522624
• Log P: 1.4532746
• Molar Refractivity: 63.9691 cm^3
• Polarizability: 23.223576 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.708

Product Information

• Purity: 95%