1-(furan-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase ID: 39656
• Molecular Formular: C10H11NO5
• Molecular Mass: 225.19804
• Monoisotopic Mass: 225.06372246
• SMILES: N1(C(=O)c2occc2)C(C(=O)O)CC(C1)O
• Canonical SMILES: OC1CN(C(C1)C(=O)O)C(=O)c1ccco1
• InChI: InChI=1S/C10H11NO5/c12-6-4-7(10(14)15)11(5-6)9(13)8-2-1-3-16-8/h1-3,6-7,12H,4-5H2,(H,14,15)
• InChIKey: YYSZYHSKHCOUJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(furan-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
• Synonyms: 1-(2-Furylcarbonyl)-4-hydroxy-2-pyrrolidinecarboxylic acid

Database IDs

• MDL Number: MFCD00202703
• PubChem SID: 161002963
• PubChem CID: 2765111

CALCULATED PROPERTIES

• Acid pKa: 3.5437002
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6701
• LogD (pH = 7.4): -4.082344
• Log P: -0.7204757
• Molar Refractivity: 52.0095 cm^3
• Polarizability: 19.869104 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 227 °C; 224-227°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%