2-{[(3-methylfuran-2-yl)formamido]methyl}furan-3-carboxylic acid

• ChemBase ID: 13056
• Molecular Formular: C12H11NO5
• Molecular Mass: 249.21944
• Monoisotopic Mass: 249.06372246
• SMILES: c1c(c(oc1)CNC(=O)c1c(cco1)C)C(=O)O
• Canonical SMILES: O=C(c1occc1C)NCc1occc1C(=O)O
• InChI: InChI=1S/C12H11NO5/c1-7-2-4-18-10(7)11(14)13-6-9-8(12(15)16)3-5-17-9/h2-5H,6H2,1H3,(H,13,14)(H,15,16)
• InChIKey: OJHDQUZDECMSGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02853137
• PubChem SID: 160976363
• PubChem CID: 587741

CALCULATED PROPERTIES

• Acid pKa: 4.2777243
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.18188925
• LogD (pH = 7.4): -1.91558
• Log P: 1.0635328
• Molar Refractivity: 61.7249 cm^3
• Polarizability: 22.603502 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