4-ethylpiperazine-1-carboxamide hydrochloride

• ChemBase ID: 260960
• Molecular Formular: C7H16ClN3O
• Molecular Mass: 193.67444
• Monoisotopic Mass: 193.09818983
• SMILES: C(=O)(N1CCN(CC1)CC)N.Cl
• Canonical SMILES: CCN1CCN(CC1)C(=O)N.Cl
• InChI: InChI=1S/C7H15N3O.ClH/c1-2-9-3-5-10(6-4-9)7(8)11;/h2-6H2,1H3,(H2,8,11);1H
• InChIKey: ISKXWMVMGXCKAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethylpiperazine-1-carboxamide hydrochloride
• IUPAC Traditional name: 4-ethylpiperazine-1-carboxamide hydrochloride
• Synonyms: 4-ethylpiperazine-1-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD16039981
• PubChem SID: 164316870
• PubChem CID: 47002134

CALCULATED PROPERTIES

• Acid pKa: 16.260635
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6501882
• LogD (pH = 7.4): -1.0363125
• Log P: -0.7125542
• Molar Refractivity: 43.7347 cm^3
• Polarizability: 16.778328 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): -0.529

Product Information

• Purity: 95%