2-(furan-2-ylformamido)-2-phenylacetic acid

• ChemBase ID: 254363
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: N(C(=O)c1occc1)C(C(=O)O)c1ccccc1
• Canonical SMILES: O=C(c1ccco1)NC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C13H11NO4/c15-12(10-7-4-8-18-10)14-11(13(16)17)9-5-2-1-3-6-9/h1-8,11H,(H,14,15)(H,16,17)
• InChIKey: BAIPGCMVKIAUJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-ylformamido)-2-phenylacetic acid
• IUPAC Traditional name: glycine, N-2-furoyl-2-phenyl-
• Synonyms: (2-furoylamino)(phenyl)acetic acid

Database IDs

• MDL Number: MFCD09050031
• PubChem SID: 164310273
• PubChem CID: 16777570

CALCULATED PROPERTIES

• Acid pKa: 3.699722
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.27685383
• LogD (pH = 7.4): -1.7833638
• Log P: 1.5222216
• Molar Refractivity: 62.8665 cm^3
• Polarizability: 23.878553 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.433

Product Information

• Purity: 95%