2-[(2,5-dimethylfuran-3-yl)formamido]acetic acid

• ChemBase ID: 15119
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: c1(c(oc(c1)C)C)C(=O)NCC(=O)O
• Canonical SMILES: Cc1oc(cc1C(=O)NCC(=O)O)C
• InChI: InChI=1S/C9H11NO4/c1-5-3-7(6(2)14-5)9(13)10-4-8(11)12/h3H,4H2,1-2H3,(H,10,13)(H,11,12)
• InChIKey: NBPIKJMMYBAHGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,5-dimethylfuran-3-yl)formamido]acetic acid
• IUPAC Traditional name: [(2,5-dimethylfuran-3-yl)formamido]acetic acid
• Synonyms: [(2,5-Dimethyl-furan-3-carbonyl)-amino]-acetic acid; 2-[(2,5-dimethylfuran-3-yl)formamido]acetic acid

Database IDs

• MDL Number: MFCD06010355
• PubChem SID: 160978426
• PubChem CID: 1085174

CALCULATED PROPERTIES

• Acid pKa: 3.7461445
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.689312
• LogD (pH = 7.4): -3.2213771
• Log P: 0.06491365
• Molar Refractivity: 48.9305 cm^3
• Polarizability: 17.913147 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.488

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%