2-[(2-methylfuran-3-yl)formamido]acetic acid

• ChemBase ID: 260477
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: c1(C(=O)NCC(=O)O)c(occ1)C
• Canonical SMILES: Cc1occc1C(=O)NCC(=O)O
• InChI: InChI=1S/C8H9NO4/c1-5-6(2-3-13-5)8(12)9-4-7(10)11/h2-3H,4H2,1H3,(H,9,12)(H,10,11)
• InChIKey: PLBRTLVOUUQEQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methylfuran-3-yl)formamido]acetic acid
• IUPAC Traditional name: [(2-methylfuran-3-yl)formamido]acetic acid
• Synonyms: 2-[(2-methylfuran-3-yl)formamido]acetic acid

Database IDs

• MDL Number: MFCD09049417
• PubChem SID: 164316387
• PubChem CID: 16776965

CALCULATED PROPERTIES

• Acid pKa: 3.5433316
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0846288
• LogD (pH = 7.4): -3.4966347
• Log P: -0.13464767
• Molar Refractivity: 43.7808 cm^3
• Polarizability: 16.172178 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): -0.011

Product Information

• Purity: 95%