3-(furan-3-ylformamido)propanoic acid

• ChemBase ID: 256971
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: c1(C(=O)NCCC(=O)O)cocc1
• Canonical SMILES: OC(=O)CCNC(=O)c1cocc1
• InChI: InChI=1S/C8H9NO4/c10-7(11)1-3-9-8(12)6-2-4-13-5-6/h2,4-5H,1,3H2,(H,9,12)(H,10,11)
• InChIKey: TXWJPFJEAUWQDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09042660
• PubChem SID: 164312881
• PubChem CID: 16770373

CALCULATED PROPERTIES

• Acid pKa: 3.8903768
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7121695
• LogD (pH = 7.4): -3.3157332
• Log P: -0.09719626
• Molar Refractivity: 43.3305 cm^3
• Polarizability: 16.240305 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): -0.102

Product Information

• Purity: 95%