1-(5-nitrofuran-2-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 273087
• Molecular Formular: C10H10N2O6
• Molecular Mass: 254.1962
• Monoisotopic Mass: 254.05388605
• SMILES: N1(C(=O)c2oc([N+](=O)[O-])cc2)C(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN1C(=O)c1ccc(o1)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O6/c13-9(7-3-4-8(18-7)12(16)17)11-5-1-2-6(11)10(14)15/h3-4,6H,1-2,5H2,(H,14,15)
• InChIKey: POFQOXKEHCEKOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-nitrofuran-2-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(5-nitrofuran-2-carbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-[(5-nitrofuran-2-yl)carbonyl]pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09814024
• PubChem SID: 164328997
• PubChem CID: 20120077

CALCULATED PROPERTIES

• Acid pKa: 3.0079029
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9988713
• LogD (pH = 7.4): -3.0171492
• Log P: 0.45649713
• Molar Refractivity: 57.2696 cm^3
• Polarizability: 21.26282 Å^3
• Polar Surface Area: 116.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 0.244

Product Information

• Purity: 95%