4-(furan-2-ylformamido)butanoic acid

• ChemBase ID: 251216
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: c1(C(=O)NCCCC(=O)O)occc1
• Canonical SMILES: OC(=O)CCCNC(=O)c1ccco1
• InChI: InChI=1S/C9H11NO4/c11-8(12)4-1-5-10-9(13)7-3-2-6-14-7/h2-3,6H,1,4-5H2,(H,10,13)(H,11,12)
• InChIKey: HDSNAIVHZRIVLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-ylformamido)butanoic acid
• IUPAC Traditional name: 4-(furan-2-ylformamido)butanoic acid
• Synonyms: 4-(2-furoylamino)butanoic acid

Database IDs

• MDL Number: MFCD00466495
• PubChem SID: 164307126
• PubChem CID: 3607667

CALCULATED PROPERTIES

• Acid pKa: 4.112376
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2904707
• LogD (pH = 7.4): -2.9796524
• Log P: 0.11146607
• Molar Refractivity: 47.963 cm^3
• Polarizability: 18.055195 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 0.254

Product Information

• Purity: 95%