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

• ChemBase ID: 286273
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: c1(c(onc1C)CCC)C(=O)O
• Canonical SMILES: CCCc1onc(c1C(=O)O)C
• InChI: InChI=1S/C8H11NO3/c1-3-4-6-7(8(10)11)5(2)9-12-6/h3-4H2,1-2H3,(H,10,11)
• InChIKey: DJAFNWRSVQALPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-propyl-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 3-methyl-5-propyl-1,2-oxazole-4-carboxylic acid
• Synonyms: 3-methyl-5-propyl-1,2-oxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11182405
• PubChem SID: 180671804
• PubChem CID: 43144164

CALCULATED PROPERTIES

• Acid pKa: 3.7581806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45099485
• LogD (pH = 7.4): -1.9884877
• Log P: 1.2933967
• Molar Refractivity: 43.6224 cm^3
• Polarizability: 15.9503765 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 0.743

Product Information

• Purity: 95%