2-(1-furan-2-yl-N-methylformamido)acetic acid

• ChemBase ID: 11009
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: c1cc(oc1)C(=O)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(C(=O)c1ccco1)C
• InChI: InChI=1S/C8H9NO4/c1-9(5-7(10)11)8(12)6-3-2-4-13-6/h2-4H,5H2,1H3,(H,10,11)
• InChIKey: XGUIRNHIRGCLJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-furan-2-yl-N-methylformamido)acetic acid
• IUPAC Traditional name: (1-furan-2-yl-N-methylformamido)acetic acid
• Synonyms: [(Furan-2-carbonyl)methylamino]acetic acid; [2-furoyl(methyl)amino]acetic acid

Database IDs

• MDL Number: MFCD00573161
• PubChem SID: 160974316
• PubChem CID: 784792

CALCULATED PROPERTIES

• Acid pKa: 3.522065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1609836
• LogD (pH = 7.4): -3.5592096
• Log P: -0.1905318
• Molar Refractivity: 43.4053 cm^3
• Polarizability: 16.243279 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%