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

• ChemBase ID: 30978
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: c1(noc(c1)CCC)C(=O)O
• Canonical SMILES: CCCc1cc(no1)C(=O)O
• InChI: InChI=1S/C7H9NO3/c1-2-3-5-4-6(7(9)10)8-11-5/h4H,2-3H2,1H3,(H,9,10)
• InChIKey: ZXWHSBZHRVKCGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89776-75-0
• MDL Number: MFCD05668697
• PubChem SID: 160994285
• PubChem CID: 1132871

CALCULATED PROPERTIES

• Acid pKa: 3.9149053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.043455437
• LogD (pH = 7.4): -1.6579503
• Log P: 1.5478768
• Molar Refractivity: 38.6589 cm^3
• Polarizability: 14.212345 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.267
• Hydrophobicity(logP): 1.674

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H9NO3

DETAILS

Sigma Aldrich - CBR00355

Other Notes
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Legal Information
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