2-[3-(furan-2-amido)phenoxy]acetic acid

• ChemBase ID: 17848
• Molecular Formular: C13H11NO5
• Molecular Mass: 261.23014
• Monoisotopic Mass: 261.06372246
• SMILES: c1(cc(ccc1)OCC(=O)O)NC(=O)c1ccco1
• Canonical SMILES: OC(=O)COc1cccc(c1)NC(=O)c1ccco1
• InChI: InChI=1S/C13H11NO5/c15-12(16)8-19-10-4-1-3-9(7-10)14-13(17)11-5-2-6-18-11/h1-7H,8H2,(H,14,17)(H,15,16)
• InChIKey: YZZRCBUZPBZOHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(furan-2-amido)phenoxy]acetic acid
• IUPAC Traditional name: 3-(furan-2-amido)phenoxyacetic acid
• Synonyms: {3-[(Furan-2-carbonyl)-amino]-phenoxy}-acetic acid; [3-(2-furoylamino)phenoxy]acetic acid

Database IDs

• MDL Number: MFCD07113980
• PubChem SID: 160981155
• PubChem CID: 6496836

CALCULATED PROPERTIES

• Acid pKa: 3.4935024
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5522393
• LogD (pH = 7.4): -1.9322774
• Log P: 1.4456893
• Molar Refractivity: 66.5302 cm^3
• Polarizability: 24.779652 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.19

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%