1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 33646
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1occc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1ccco1
• InChI: InChI=1S/C10H11NO4/c12-9-4-7(10(13)14)5-11(9)6-8-2-1-3-15-8/h1-3,7H,4-6H2,(H,13,14)
• InChIKey: NFWHHUCJMAPGHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(2-Furylmethyl)-5-oxopyrrolidine-3-carboxylic acid; 1-(Fur-2-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid 97%; 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 175136-93-3
• MDL Number: MFCD00084926
• PubChem SID: 160996953
• PubChem CID: 2777280

CALCULATED PROPERTIES

• Acid pKa: 4.15758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5514734
• LogD (pH = 7.4): -3.2544281
• Log P: -0.19256149
• Molar Refractivity: 50.244 cm^3
• Polarizability: 19.361319 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C; 158-160°C
• Hydrophobicity(logP): 0.568

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds