1-(furan-2-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 16538
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: N1(C(CCC1)C(=O)O)C(=O)c1ccco1
• Canonical SMILES: OC(=O)C1CCCN1C(=O)c1ccco1
• InChI: InChI=1S/C10H11NO4/c12-9(8-4-2-6-15-8)11-5-1-3-7(11)10(13)14/h2,4,6-7H,1,3,5H2,(H,13,14)
• InChIKey: HVKHSTWTJLFRBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(furan-2-carbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(2-furoyl)pyrrolidine-2-carboxylic acid; 1-(Furan-2-carbonyl)-pyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 117918-56-6
• MDL Number: MFCD02646680
• PubChem SID: 160979845
• PubChem CID: 565745

CALCULATED PROPERTIES

• Acid pKa: 3.6202173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.448629
• LogD (pH = 7.4): -2.9086552
• Log P: 0.42722195
• Molar Refractivity: 50.6916 cm^3
• Polarizability: 19.170027 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 0.339

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%