5-[(dimethyl-1,2-oxazol-4-yl)methyl]furan-2-carboxylic acid

• ChemBase ID: 17345
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: c1(Cc2oc(cc2)C(=O)O)c(noc1C)C
• Canonical SMILES: OC(=O)c1ccc(o1)Cc1c(C)noc1C
• InChI: InChI=1S/C11H11NO4/c1-6-9(7(2)16-12-6)5-8-3-4-10(15-8)11(13)14/h3-4H,5H2,1-2H3,(H,13,14)
• InChIKey: MENMEWDWZRFWGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(dimethyl-1,2-oxazol-4-yl)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[(dimethyl-1,2-oxazol-4-yl)methyl]furan-2-carboxylic acid
• Synonyms: 5-(3,5-Dimethyl-isoxazol-4-ylmethyl)-furan-2-carboxylic acid; 5-((3,5-dimethylisoxazol-4-yl)methyl)furan-2-carboxylic acid; 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD06589850
• PubChem SID: 160980652
• PubChem CID: 3161034

CALCULATED PROPERTIES

• Acid pKa: 3.161586
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0834386
• LogD (pH = 7.4): -2.2116826
• Log P: 1.0544558
• Molar Refractivity: 56.657 cm^3
• Polarizability: 20.520544 Å^3
• Polar Surface Area: 76.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.315

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%