3-(5-methyl-1,2-oxazole-4-amido)benzoic acid

• ChemBase ID: 261217
• Molecular Formular: C12H10N2O4
• Molecular Mass: 246.2188
• Monoisotopic Mass: 246.06405681
• SMILES: c1(C(=O)Nc2cc(C(=O)O)ccc2)c(onc1)C
• Canonical SMILES: O=C(c1cnoc1C)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H10N2O4/c1-7-10(6-13-18-7)11(15)14-9-4-2-3-8(5-9)12(16)17/h2-6H,1H3,(H,14,15)(H,16,17)
• InChIKey: ROGQUCAEHRKRME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1,2-oxazole-4-amido)benzoic acid
• IUPAC Traditional name: 3-(5-methyl-1,2-oxazole-4-amido)benzoic acid
• Synonyms: 3-[(5-methyl-1,2-oxazole-4-)amido]benzoic acid

Database IDs

• MDL Number: MFCD09729657
• PubChem SID: 164317127
• PubChem CID: 16782951

CALCULATED PROPERTIES

• Acid pKa: 3.9184995
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.30106547
• LogD (pH = 7.4): -1.9171275
• Log P: 1.2868203
• Molar Refractivity: 65.4394 cm^3
• Polarizability: 23.122644 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C
• Hydrophobicity(logP): 1.144

Product Information

• Purity: 95%