2-(furan-3-ylformamido)acetic acid

• ChemBase ID: 256810
• Molecular Formular: C7H7NO4
• Molecular Mass: 169.13478
• Monoisotopic Mass: 169.03750771
• SMILES: c1(C(=O)NCC(=O)O)cocc1
• Canonical SMILES: OC(=O)CNC(=O)c1cocc1
• InChI: InChI=1S/C7H7NO4/c9-6(10)3-8-7(11)5-1-2-12-4-5/h1-2,4H,3H2,(H,8,11)(H,9,10)
• InChIKey: YRFHPHVTCBZHGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09049228
• PubChem SID: 164312720
• PubChem CID: 16776778

CALCULATED PROPERTIES

• Acid pKa: 3.2945645
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5222225
• LogD (pH = 7.4): -3.7614558
• Log P: -0.334209
• Molar Refractivity: 38.6311 cm^3
• Polarizability: 14.43501 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): -0.17

Product Information

• Purity: 95%