(2E)-3-(dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid

• ChemBase ID: 33852
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(/C=C/C(=O)O)c(onc1C)C
• Canonical SMILES: OC(=O)/C=C/c1c(C)noc1C
• InChI: InChI=1S/C8H9NO3/c1-5-7(3-4-8(10)11)6(2)12-9-5/h3-4H,1-2H3,(H,10,11)/b4-3+
• InChIKey: BDTVMGBOXLTXBK-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(3,5-Dimethylisoxazol-4-yl)acrylic acid

Database IDs

• MDL Number: MFCD06205352
• PubChem SID: 160997159
• PubChem CID: 5939572

CALCULATED PROPERTIES

• Acid pKa: 3.3484871
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3201733
• LogD (pH = 7.4): -2.5873694
• Log P: 0.68920505
• Molar Refractivity: 44.2431 cm^3
• Polarizability: 15.784493 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false