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

• ChemBase ID: 71841
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: o1c(c(cn1)C(=O)O)CCC
• Canonical SMILES: CCCc1oncc1C(=O)O
• InChI: InChI=1S/C7H9NO3/c1-2-3-6-5(7(9)10)4-8-11-6/h4H,2-3H2,1H3,(H,9,10)
• InChIKey: HQXNNBLBFXZUBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyl-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-propyl-1,2-oxazole-4-carboxylic acid
• Synonyms: 5-propyl-4-isoxazolecarboxylic acid; 5-Propylisoxazole-4-carboxylic acid

Database IDs

• CAS Number: 134541-04-1
• MDL Number: MFCD09756503
• PubChem SID: 162037201
• PubChem CID: 14787248

CALCULATED PROPERTIES

• Acid pKa: 3.9725718
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.37386423
• LogD (pH = 7.4): -2.0125973
• Log P: 1.1620265
• Molar Refractivity: 39.0309 cm^3
• Polarizability: 14.207506 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT