N-ethylpiperazine-1-carboxamide hydrochloride

• ChemBase ID: 251752
• Molecular Formular: C7H16ClN3O
• Molecular Mass: 193.67444
• Monoisotopic Mass: 193.09818983
• SMILES: C(=O)(N1CCNCC1)NCC.Cl
• Canonical SMILES: CCNC(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C7H15N3O.ClH/c1-2-9-7(11)10-5-3-8-4-6-10;/h8H,2-6H2,1H3,(H,9,11);1H
• InChIKey: HSHDAILAKYFNRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08246125
• PubChem SID: 164307662
• PubChem CID: 16303569

CALCULATED PROPERTIES

• Acid pKa: 15.717003
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1432004
• LogD (pH = 7.4): -1.4298204
• Log P: -0.87192607
• Molar Refractivity: 43.3367 cm^3
• Polarizability: 16.778328 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 0.182

Product Information

• Purity: 95%
• Salt Data: HCl