5-{[(5-methylfuran-3-yl)formamido]methyl}furan-3-carboxylic acid

• ChemBase ID: 13057
• Molecular Formular: C12H11NO5
• Molecular Mass: 249.21944
• Monoisotopic Mass: 249.06372246
• SMILES: c1(cc(oc1)CNC(=O)c1cc(oc1)C)C(=O)O
• Canonical SMILES: Cc1occ(c1)C(=O)NCc1occ(c1)C(=O)O
• InChI: InChI=1S/C12H11NO5/c1-7-2-8(5-17-7)11(14)13-4-10-3-9(6-18-10)12(15)16/h2-3,5-6H,4H2,1H3,(H,13,14)(H,15,16)
• InChIKey: MXGIEFDUWOIXES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 447413-31-2
• MDL Number: MFCD02906329
• PubChem SID: 160976364
• PubChem CID: 573327

CALCULATED PROPERTIES

• Acid pKa: 4.3049603
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.39023057
• LogD (pH = 7.4): -2.1297052
• Log P: 0.8296717
• Molar Refractivity: 61.9559 cm^3
• Polarizability: 22.601871 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