3-(dimethyl-1,2-oxazol-4-yl)propanoic acid

• ChemBase ID: 18615
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: c1(c(onc1C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C8H11NO3/c1-5-7(3-4-8(10)11)6(2)12-9-5/h3-4H2,1-2H3,(H,10,11)
• InChIKey: KSKLKJYVYVPIFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1,2-oxazol-4-yl)propanoic acid
• IUPAC Traditional name: 3-(dimethyl-1,2-oxazol-4-yl)propanoic acid
• Synonyms: 3-(3,5-dimethylisoxazol-4-yl)propanoic acid; 3-(3,5-Dimethylisoxazol-4-yl)propanoic acid; 3-(3,5-Dimethyl-isoxazol-4-yl)-propionic acid

Database IDs

• CAS Number: 116423-07-5
• MDL Number: MFCD02628165
• PubChem SID: 160981922
• PubChem CID: 1092971

CALCULATED PROPERTIES

• Acid pKa: 4.1504636
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.61784494
• LogD (pH = 7.4): -2.3176174
• Log P: 0.7510397
• Molar Refractivity: 43.1498 cm^3
• Polarizability: 15.9661045 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Partition Coefficient: 0.635
• Hydrophobicity(logP): 0.09

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C8H11NO3

DETAILS

Sigma Aldrich - CBR00027

Other Notes
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Legal Information
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