3-methyl-5-(propan-2-yl)-1,2-oxazole-4-carboxylic acid

• ChemBase ID: 248954
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: c1(c(onc1C)C(C)C)C(=O)O
• Canonical SMILES: CC(c1onc(c1C(=O)O)C)C
• InChI: InChI=1S/C8H11NO3/c1-4(2)7-6(8(10)11)5(3)9-12-7/h4H,1-3H3,(H,10,11)
• InChIKey: SOKXYOBQBBFXOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(propan-2-yl)-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-isopropyl-3-methyl-1,2-oxazole-4-carboxylic acid
• Synonyms: 5-isopropyl-3-methylisoxazole-4-carboxylic acid

Database IDs

• CAS Number: 90087-36-8
• MDL Number: MFCD06655598
• PubChem SID: 164304864
• PubChem CID: 4962165

CALCULATED PROPERTIES

• Acid pKa: 3.754257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5342087
• LogD (pH = 7.4): -2.0697079
• Log P: 1.2138008
• Molar Refractivity: 43.493 cm^3
• Polarizability: 15.9500475 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 0.413

Product Information

• Purity: 95%