2-[(5-nitrofuran-2-yl)formamido]acetic acid

• ChemBase ID: 234721
• Molecular Formular: C7H6N2O6
• Molecular Mass: 214.13234
• Monoisotopic Mass: 214.02258592
• SMILES: c1([N+](=O)[O-])oc(C(=O)NCC(=O)O)cc1
• Canonical SMILES: OC(=O)CNC(=O)c1ccc(o1)[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O6/c10-6(11)3-8-7(12)4-1-2-5(15-4)9(13)14/h1-2H,3H2,(H,8,12)(H,10,11)
• InChIKey: UOFUMXXXRWUIMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-nitrofuran-2-yl)formamido]acetic acid
• IUPAC Traditional name: [(5-nitrofuran-2-yl)formamido]acetic acid
• Synonyms: [(5-nitro-2-furoyl)amino]acetic acid

Database IDs

• CAS Number: 52980-52-6
• MDL Number: MFCD06341997
• PubChem SID: 164290631
• PubChem CID: 2079408

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -3.106855
• LogD (pH = 7.4): -3.885717
• Log P: -0.38493267
• Molar Refractivity: 45.0866 cm^3
• Polarizability: 16.577251 Å^3
• Polar Surface Area: 125.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.7053692
• H Acceptors: 5

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0050

Product Information

• Purity: 95%