2-(furan-3-ylformamido)propanoic acid

• ChemBase ID: 260478
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: c1(C(=O)NC(C(=O)O)C)cocc1
• Canonical SMILES: OC(=O)C(NC(=O)c1cocc1)C
• InChI: InChI=1S/C8H9NO4/c1-5(8(11)12)9-7(10)6-2-3-13-4-6/h2-5H,1H3,(H,9,10)(H,11,12)
• InChIKey: XXRQBMOHAAJSMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-3-ylformamido)propanoic acid
• IUPAC Traditional name: 2-(furan-3-ylformamido)propanoic acid
• Synonyms: 2-(furan-3-ylformamido)propanoic acid

Database IDs

• MDL Number: MFCD09044635
• PubChem SID: 164316388
• PubChem CID: 16772318

CALCULATED PROPERTIES

• Acid pKa: 3.4362338
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8183328
• LogD (pH = 7.4): -3.1589134
• Log P: 0.23455524
• Molar Refractivity: 43.125 cm^3
• Polarizability: 16.240248 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 0.359

Product Information

• Purity: 95%