2-(furan-2-ylformamido)propanoic acid

• ChemBase ID: 11177
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: C(=O)(NC(C(=O)O)C)c1occc1
• Canonical SMILES: OC(=O)C(NC(=O)c1ccco1)C
• InChI: InChI=1S/C8H9NO4/c1-5(8(11)12)9-7(10)6-3-2-4-13-6/h2-5H,1H3,(H,9,10)(H,11,12)
• InChIKey: VNYWJRJEGHPIQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-ylformamido)propanoic acid
• IUPAC Traditional name: 2-(furan-2-ylformamido)propanoic acid
• Synonyms: N-(2-Furoyl)alanine; 2-[(Furan-2-carbonyl)-amino]-propionic acid

Database IDs

• MDL Number: MFCD00541070
• PubChem SID: 160974484
• PubChem CID: 2827446

CALCULATED PROPERTIES

• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.48162
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8547816
• LogD (pH = 7.4): -3.226237
• Log P: 0.15455636
• Molar Refractivity: 43.0025 cm^3
• Polarizability: 16.243397 Å^3

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 0.359

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%