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

• ChemBase ID: 264280
• Molecular Formular: C10H14Cl2N4O
• Molecular Mass: 277.15036
• Monoisotopic Mass: 276.05446645
• SMILES: N1(C(=O)CCl)CCN(c2nccnc2)CC1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1nccnc1.Cl
• InChI: InChI=1S/C10H13ClN4O.ClH/c11-7-10(16)15-5-3-14(4-6-15)9-8-12-1-2-13-9;/h1-2,8H,3-7H2;1H
• InChIKey: ZCRGQEHERQYRNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196299
• PubChem SID: 164320190
• PubChem CID: 45792535

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.14834762
• LogD (pH = 7.4): -0.14824128
• Log P: -0.14823993
• Molar Refractivity: 61.5608 cm^3
• Polarizability: 23.107191 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 0.079

Product Information

• Purity: 95%