5-(propan-2-yl)-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 37906
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: c1(noc(c1)C(C)C)C(=O)O
• Canonical SMILES: CC(c1onc(c1)C(=O)O)C
• InChI: InChI=1S/C7H9NO3/c1-4(2)6-3-5(7(9)10)8-11-6/h3-4H,1-2H3,(H,9,10)
• InChIKey: AYWGKTMGWXRLRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-isopropyl-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-Isopropylisoxazole-3-carboxylic acid; 5-Isopropylisoxazole-3-carboxylic acid; 5-(propan-2-yl)-1,2-oxazole-3-carboxylic acid; 5-异丙基异噁唑-3-羧酸

Database IDs

• CAS Number: 89776-74-9
• MDL Number: MFCD06738923
• PubChem SID: 24883351; 161001213
• PubChem CID: 6483812

CALCULATED PROPERTIES

• Acid pKa: 3.9142854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.123648375
• LogD (pH = 7.4): -1.7378714
• Log P: 1.468281
• Molar Refractivity: 38.5295 cm^3
• Polarizability: 14.211998 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-73 °C(lit.)
• Hydrophobicity(logP): 1.544

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 93%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H9NO3

DETAILS

Sigma Aldrich - 644730

Packaging
1, 5 g in glass bottle