1-methyl-3-(piperazin-1-yl)-1,2-dihydropyrazin-2-one

• ChemBase ID: 285187
• Molecular Formular: C9H14N4O
• Molecular Mass: 194.23366
• Monoisotopic Mass: 194.11676109
• SMILES: c1(c(=O)n(ccn1)C)N1CCNCC1
• Canonical SMILES: O=c1n(C)ccnc1N1CCNCC1
• InChI: InChI=1S/C9H14N4O/c1-12-5-4-11-8(9(12)14)13-6-2-10-3-7-13/h4-5,10H,2-3,6-7H2,1H3
• InChIKey: PCCDYXGPYXLQKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(piperazin-1-yl)-1,2-dihydropyrazin-2-one
• IUPAC Traditional name: 1-methyl-3-(piperazin-1-yl)pyrazin-2-one
• Synonyms: 1-methyl-3-(piperazin-1-yl)-1,2-dihydropyrazin-2-one

Database IDs

• MDL Number: MFCD17249972
• PubChem SID: 180670718
• PubChem CID: 56828645

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9276106
• LogD (pH = 7.4): -2.3815422
• Log P: -0.9463834
• Molar Refractivity: 53.1856 cm^3
• Polarizability: 20.22426 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.954

Product Information

• Purity: 95%