ethyl 2-(piperidin-4-ylformamido)acetate hydrochloride

• ChemBase ID: 241309
• Molecular Formular: C10H19ClN2O3
• Molecular Mass: 250.72246
• Monoisotopic Mass: 250.10842016
• SMILES: C(=O)(NCC(=O)OCC)C1CCNCC1.Cl
• Canonical SMILES: CCOC(=O)CNC(=O)C1CCNCC1.Cl
• InChI: InChI=1S/C10H18N2O3.ClH/c1-2-15-9(13)7-12-10(14)8-3-5-11-6-4-8;/h8,11H,2-7H2,1H3,(H,12,14);1H
• InChIKey: JTGHWZIYVUZGNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(piperidin-4-ylformamido)acetate hydrochloride
• IUPAC Traditional name: ethyl 2-(piperidin-4-ylformamido)acetate hydrochloride
• Synonyms: ethyl 2-(piperidin-4-ylformamido)acetate hydrochloride

Database IDs

• MDL Number: MFCD11615732
• PubChem SID: 164297219
• PubChem CID: 71756757

CALCULATED PROPERTIES

• Acid pKa: 12.805819
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.9483132
• LogD (pH = 7.4): -3.3637445
• Log P: -0.72234905
• Molar Refractivity: 55.3965 cm^3
• Polarizability: 21.962282 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): -0.647

Product Information

• Purity: 95%