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

• ChemBase ID: 33762
• Molecular Formular: C12H13NO5
• Molecular Mass: 251.23532
• Monoisotopic Mass: 251.07937252
• SMILES: c1(c(onc1C)C)COCc1oc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(o1)COCc1c(C)noc1C
• InChI: InChI=1S/C12H13NO5/c1-7-10(8(2)18-13-7)6-16-5-9-3-4-11(17-9)12(14)15/h3-4H,5-6H2,1-2H3,(H,14,15)
• InChIKey: KEZIXDPQOKVUHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(dimethyl-1,2-oxazol-4-yl)methoxy]methyl}furan-2-carboxylic acid
• IUPAC Traditional name: 5-{[(dimethyl-1,2-oxazol-4-yl)methoxy]methyl}furan-2-carboxylic acid
• Synonyms: 5-{[(3,5-Dimethylisoxazol-4-yl)methoxy]methyl}-2-furoic acid

Database IDs

• MDL Number: MFCD12026929
• PubChem SID: 160997069
• PubChem CID: 25219353

CALCULATED PROPERTIES

• Acid pKa: 3.1209579
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4523383
• LogD (pH = 7.4): -2.5528202
• Log P: 0.7751306
• Molar Refractivity: 62.9455 cm^3
• Polarizability: 23.158812 Å^3
• Polar Surface Area: 85.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false