2-chloro-1-[4-(prop-2-yn-1-yl)piperazin-1-yl]ethan-1-one hydrochloride

• ChemBase ID: 285562
• Molecular Formular: C9H14Cl2N2O
• Molecular Mass: 237.12626
• Monoisotopic Mass: 236.04831844
• SMILES: N1(C(=O)CCl)CCN(CC1)CC#C.Cl
• Canonical SMILES: C#CCN1CCN(CC1)C(=O)CCl.Cl
• InChI: InChI=1S/C9H13ClN2O.ClH/c1-2-3-11-4-6-12(7-5-11)9(13)8-10;/h1H,3-8H2;1H
• InChIKey: IRAHIEDOUTZVCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(prop-2-yn-1-yl)piperazin-1-yl]ethan-1-one hydrochloride
• IUPAC Traditional name: 2-chloro-1-[4-(prop-2-yn-1-yl)piperazin-1-yl]ethanone hydrochloride
• Synonyms: 2-chloro-1-[4-(prop-2-yn-1-yl)piperazin-1-yl]ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD21602557
• PubChem SID: 180671093
• PubChem CID: 73994710

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.27620375
• LogD (pH = 7.4): 0.02405557
• Log P: 0.029610239
• Molar Refractivity: 52.6428 cm^3
• Polarizability: 20.072018 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 0.842

Product Information

• Purity: 95%