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

• ChemBase ID: 45630
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)c1occc1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C11H13NO4/c13-10(9-2-1-7-16-9)12-5-3-8(4-6-12)11(14)15/h1-2,7-8H,3-6H2,(H,14,15)
• InChIKey: GGWOZMNUCDKQIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(furan-2-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 1-(2-furoyl)piperidine-4-carboxylic acid; 1-(2-Furoyl)-4-piperidinecarboxylic acid

Database IDs

• MDL Number: MFCD03015386
• PubChem SID: 162050393
• PubChem CID: 1132657

CALCULATED PROPERTIES

• Acid pKa: 4.180327
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.93272614
• LogD (pH = 7.4): -2.64215
• Log P: 0.40459552
• Molar Refractivity: 55.7026 cm^3
• Polarizability: 20.98751 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): -0.541

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%