3-[(5-methylfuran-2-yl)formamido]propanoic acid

• ChemBase ID: 11440
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: c1(oc(cc1)C)C(=O)NCCC(=O)O
• Canonical SMILES: Cc1ccc(o1)C(=O)NCCC(=O)O
• InChI: InChI=1S/C9H11NO4/c1-6-2-3-7(14-6)9(13)10-5-4-8(11)12/h2-3H,4-5H2,1H3,(H,10,13)(H,11,12)
• InChIKey: ZQZSVDYJAWBJAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-methylfuran-2-yl)formamido]propanoic acid
• IUPAC Traditional name: 3-[(5-methylfuran-2-yl)formamido]propanoic acid
• Synonyms: 3-[(5-Methyl-furan-2-carbonyl)-amino]-propionic acid

Database IDs

• CAS Number: 329710-17-0
• MDL Number: MFCD00469201
• PubChem SID: 160974747
• PubChem CID: 829027

CALCULATED PROPERTIES

• Acid pKa: 4.142307
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3510648
• LogD (pH = 7.4): -3.0495033
• Log P: 0.022366188
• Molar Refractivity: 48.3577 cm^3
• Polarizability: 17.985426 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false