2-(piperazin-1-yl)-N-(prop-2-yn-1-yl)propanamide dihydrochloride

• ChemBase ID: 269837
• Molecular Formular: C10H19Cl2N3O
• Molecular Mass: 268.18336
• Monoisotopic Mass: 267.0905176
• SMILES: N1(C(C(=O)NCC#C)C)CCNCC1.Cl.Cl
• Canonical SMILES: CC(C(=O)NCC#C)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C10H17N3O.2ClH/c1-3-4-12-10(14)9(2)13-7-5-11-6-8-13;;/h1,9,11H,4-8H2,2H3,(H,12,14);2*1H
• InChIKey: BOLQZLNNQYMJHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)-N-(prop-2-yn-1-yl)propanamide dihydrochloride
• IUPAC Traditional name: 2-(piperazin-1-yl)-N-(prop-2-yn-1-yl)propanamide dihydrochloride
• Synonyms: 2-(piperazin-1-yl)-N-(prop-2-yn-1-yl)propanamide dihydrochloride

Database IDs

• MDL Number: MFCD17167158
• PubChem SID: 164325747
• PubChem CID: 50988308

CALCULATED PROPERTIES

• Molar Refractivity: 55.6211 cm^3
• Polarizability: 21.583965 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.2538
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.6880774
• LogD (pH = 7.4): -2.1846013
• Log P: -0.65419483

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): -0.059

Product Information

• Purity: 95%