1-(5-ethylfuran-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 279153
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: c1(C(=O)N2CCC(C(=O)O)CC2)oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)C(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C13H17NO4/c1-2-10-3-4-11(18-10)12(15)14-7-5-9(6-8-14)13(16)17/h3-4,9H,2,5-8H2,1H3,(H,16,17)
• InChIKey: SBKCNHRFNACDSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-ethylfuran-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(5-ethylfuran-2-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(5-ethylfuran-2-yl)carbonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11549491
• PubChem SID: 164335063
• PubChem CID: 43170457

CALCULATED PROPERTIES

• Acid pKa: 4.1305504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2579409
• LogD (pH = 7.4): -1.9528073
• Log P: 1.1266793
• Molar Refractivity: 65.3763 cm^3
• Polarizability: 24.560568 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 0.487

Product Information

• Purity: 95%