3-(2-methylpropyl)-1,2-oxazole-5-carboxylic acid

• ChemBase ID: 30850
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: c1(cc(no1)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cc1noc(c1)C(=O)O)C
• InChI: InChI=1S/C8H11NO3/c1-5(2)3-6-4-7(8(10)11)12-9-6/h4-5H,3H2,1-2H3,(H,10,11)
• InChIKey: RMWIOKNXSJKWNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropyl)-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-(2-methylpropyl)-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-isobutylisoxazole-5-carboxylic acid; 3-Isobutylisoxazole-5-carboxylic acid; 3-Isobutyl-isoxazole-5-carboxylic acid

Database IDs

• CAS Number: 910321-93-6
• MDL Number: MFCD08059886
• PubChem SID: 160994157
• PubChem CID: 25220792

CALCULATED PROPERTIES

• Acid pKa: 2.9340568
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0437963
• LogD (pH = 7.4): -2.0030901
• Log P: 1.4788691
• Molar Refractivity: 43.0017 cm^3
• Polarizability: 16.02591 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H11NO3

DETAILS

Sigma Aldrich - CBR00382

Other Notes
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Legal Information
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