5-methyl-2-phenyl-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 92492
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: n1c(c2ccccc2)oc(c1C(=O)O)C
• Canonical SMILES: OC(=O)c1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C11H9NO3/c1-7-9(11(13)14)12-10(15-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)
• InChIKey: YABCPNYCFFUVNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-phenyl-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-methyl-2-phenyl-1,3-oxazole-4-carboxylic acid
• Synonyms: 5-methyl-2-phenyl-1,3-oxazole-4-carboxylic acid; 5-Methyl-2-phenyloxazole-4-carboxylic acid; 4-Carboxy-5-methyl-2-phenyl-1,3-oxazole; (4-Carboxy-5-methyl-1,3-oxazol-2-yl)benzene; 5-Methyl-2-phenyl-1,3-oxazole-4-carboxylic acid 97%

Database IDs

• CAS Number: 18735-74-5
• MDL Number: MFCD00275475
• PubChem SID: 162079190
• PubChem CID: 318533

CALCULATED PROPERTIES

• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.7565947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43876407
• LogD (pH = 7.4): -1.0988824
• Log P: 2.182902
• Molar Refractivity: 63.9029 cm^3
• Polarizability: 20.699541 Å^3

PROPERTIES

Physical Property

• Melting Point: 182-183.5°C; 258 - 260°C
• Hydrophobicity(logP): 2.462

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95%; 95+%; 97%; 98%