4-[(5-methylfuran-2-yl)formamido]butanoic acid

• ChemBase ID: 12942
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: c1cc(oc1C(=O)NCCCC(=O)O)C
• Canonical SMILES: Cc1ccc(o1)C(=O)NCCCC(=O)O
• InChI: InChI=1S/C10H13NO4/c1-7-4-5-8(15-7)10(14)11-6-2-3-9(12)13/h4-5H,2-3,6H2,1H3,(H,11,14)(H,12,13)
• InChIKey: DBFNKBJGONJPCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-methylfuran-2-yl)formamido]butanoic acid
• IUPAC Traditional name: 4-[(5-methylfuran-2-yl)formamido]butanoic acid
• Synonyms: 4-[(5-Methyl-furan-2-carbonyl)-amino]-butyric acid

Database IDs

• MDL Number: MFCD02222768
• PubChem SID: 160976249
• PubChem CID: 573299

CALCULATED PROPERTIES

• Acid pKa: 4.0701876
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1311961
• LogD (pH = 7.4): -2.8064122
• Log P: 0.31102738
• Molar Refractivity: 53.1127 cm^3
• Polarizability: 19.801428 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false