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

• ChemBase ID: 30966
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: c1(onc(c1)CCC)C(=O)O
• Canonical SMILES: CCCc1cc(on1)C(=O)O
• InChI: InChI=1S/C7H9NO3/c1-2-3-5-4-6(7(9)10)11-8-5/h4H,2-3H2,1H3,(H,9,10)
• InChIKey: JHEZCMNYXDKGTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propyl-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-propyl-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-propyl-1,2-oxazole-5-carboxylic acid; 3-propylisoxazole-5-carboxylic acid; 3-Propyl-isoxazole-5-carboxylic acid

Database IDs

• CAS Number: 14716-92-8
• MDL Number: MFCD09701733
• PubChem SID: 160994273
• PubChem CID: 20072746

CALCULATED PROPERTIES

• Acid pKa: 2.9342105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3307012
• LogD (pH = 7.4): -2.290096
• Log P: 1.19185
• Molar Refractivity: 38.4531 cm^3
• Polarizability: 14.208982 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.674

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%