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

• ChemBase ID: 144480
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: CC(C)c1c(cno1)C(=O)O
• Canonical SMILES: CC(c1oncc1C(=O)O)C
• InChI: InChI=1S/C7H9NO3/c1-4(2)6-5(7(9)10)3-8-11-6/h3-4H,1-2H3,(H,9,10)
• InChIKey: ICXLYLUGOXIJDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-isopropyl-1,2-oxazole-4-carboxylic acid
• Synonyms: 5-Isopropylisoxazole-4-carboxylic acid; 5-异丙基异噁唑-4-羧酸

Database IDs

• CAS Number: 134541-05-2
• MDL Number: MFCD06798130
• PubChem SID: 162238695; 24883356
• PubChem CID: 14787249

CALCULATED PROPERTIES

• Acid pKa: 3.9688325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45705038
• LogD (pH = 7.4): -2.0942726
• Log P: 1.0824307
• Molar Refractivity: 38.9015 cm^3
• Polarizability: 14.20718 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-82 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H9NO3

DETAILS

Sigma Aldrich - 644862

Packaging
1, 5 g in glass bottle