2-[2-(furan-2-ylformamido)acetamido]acetic acid

• ChemBase ID: 12508
• Molecular Formular: C9H10N2O5
• Molecular Mass: 226.1861
• Monoisotopic Mass: 226.05897143
• SMILES: c1cc(oc1)C(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(NCC(=O)O)CNC(=O)c1ccco1
• InChI: InChI=1S/C9H10N2O5/c12-7(10-5-8(13)14)4-11-9(15)6-2-1-3-16-6/h1-3H,4-5H2,(H,10,12)(H,11,15)(H,13,14)
• InChIKey: BBDHYMZKWNAQLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(furan-2-ylformamido)acetamido]acetic acid
• IUPAC Traditional name: [2-(furan-2-ylformamido)acetamido]acetic acid
• Synonyms: {[(2-furoylamino)acetyl]amino}acetic acid; {2-[(Furan-2-carbonyl)-amino]-acetylamino}-acetic acid

Database IDs

• CAS Number: 313260-20-7
• MDL Number: MFCD00761584
• PubChem SID: 160975815
• PubChem CID: 1601404

CALCULATED PROPERTIES

• Acid pKa: 3.4268281
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.581389
• LogD (pH = 7.4): -4.915467
• Log P: -1.5194911
• Molar Refractivity: 51.3121 cm^3
• Polarizability: 19.399395 Å^3
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -0.647

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%