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

• ChemBase ID: 250419
• Molecular Formular: C11H15Cl2N3O
• Molecular Mass: 276.1623
• Monoisotopic Mass: 275.05921748
• SMILES: N1(C(=O)CCl)CCN(c2ncccc2)CC1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1ccccn1.Cl
• InChI: InChI=1S/C11H14ClN3O.ClH/c12-9-11(16)15-7-5-14(6-8-15)10-3-1-2-4-13-10;/h1-4H,5-9H2;1H
• InChIKey: JUOKMPDZOSIBQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07348741
• PubChem SID: 164306329
• PubChem CID: 16256630

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.20239438
• LogD (pH = 7.4): 1.0274963
• Log P: 1.0694325
• Molar Refractivity: 63.7177 cm^3
• Polarizability: 23.957205 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): -0.208

Product Information

• Purity: 95%
• Salt Data: HCl