3-(ethoxycarbonyl)-4-oxopiperidin-1-ium chloride

• ChemBase ID: 245069
• Molecular Formular: C8H14ClNO3
• Molecular Mass: 207.65466
• Monoisotopic Mass: 207.06622099
• SMILES: C1(C(=O)OCC)C(=O)CC[NH2+]C1.[Cl-]
• Canonical SMILES: CCOC(=O)C1C[NH2+]CCC1=O.[Cl-]
• InChI: InChI=1S/C8H13NO3.ClH/c1-2-12-8(11)6-5-9-4-3-7(6)10;/h6,9H,2-5H2,1H3;1H
• InChIKey: RTYXWLMQWSFXNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethoxycarbonyl)-4-oxopiperidin-1-ium chloride
• IUPAC Traditional name: 3-(ethoxycarbonyl)-4-oxopiperidin-1-ium chloride
• Synonyms: 3-(ethoxycarbonyl)-4-oxopiperidin-1-ium chloride

Database IDs

• MDL Number: MFCD00043267
• PubChem SID: 164300979
• PubChem CID: 11458428

CALCULATED PROPERTIES

• Acid pKa: 10.240572
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3196374
• LogD (pH = 7.4): -0.0048769508
• Log P: 0.027465742
• Molar Refractivity: 54.3931 cm^3
• Polarizability: 17.0978 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 0.069

Product Information

• Purity: 95%