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

• ChemBase ID: 254018
• Molecular Formular: C10H13ClN4O
• Molecular Mass: 240.68942
• Monoisotopic Mass: 240.07778874
• SMILES: N1(C(=O)CCl)CCN(c2nccnc2)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C10H13ClN4O/c11-7-10(16)15-5-3-14(4-6-15)9-8-12-1-2-13-9/h1-2,8H,3-7H2
• InChIKey: ZHVCNMHQMSKTNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12798450
• PubChem SID: 164309928
• PubChem CID: 45791363

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

• Hydrophobicity(logP): -0.973

Product Information

• Purity: 95%