4-{[(2,5-dimethylfuran-3-yl)formamido]methyl}-5-methylfuran-2-carboxylic acid

• ChemBase ID: 11441
• Molecular Formular: C14H15NO5
• Molecular Mass: 277.2726
• Monoisotopic Mass: 277.09502259
• SMILES: c1(cc(oc1C)C(=O)O)CNC(=O)c1c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)NCc1cc(oc1C)C(=O)O)C
• InChI: InChI=1S/C14H15NO5/c1-7-4-11(9(3)19-7)13(16)15-6-10-5-12(14(17)18)20-8(10)2/h4-5H,6H2,1-3H3,(H,15,16)(H,17,18)
• InChIKey: BKWOSDQVFGPKFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2,5-dimethylfuran-3-yl)formamido]methyl}-5-methylfuran-2-carboxylic acid
• IUPAC Traditional name: 4-{[(2,5-dimethylfuran-3-yl)formamido]methyl}-5-methylfuran-2-carboxylic acid
• Synonyms: 4-{[(2,5-Dimethyl-furan-3-carbonyl)-amino]-methyl} -5-methyl-furan-2-carboxylic acid

Database IDs

• CAS Number: 430448-79-6
• MDL Number: MFCD02906335
• PubChem SID: 160974748
• PubChem CID: 844983

CALCULATED PROPERTIES

• Acid pKa: 3.1560688
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0896698
• LogD (pH = 7.4): -2.2240636
• Log P: 1.2287943
• Molar Refractivity: 72.2553 cm^3
• Polarizability: 26.099476 Å^3
• Polar Surface Area: 92.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false