tert-butyl 4-(3-chloropyrazin-2-yl)piperazine-1-carboxylate

• ChemBase ID: 59325
• Molecular Formular: C13H19ClN4O2
• Molecular Mass: 298.76856
• Monoisotopic Mass: 298.11965355
• SMILES: c1cnc(c(n1)Cl)N1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1nccnc1Cl)OC(C)(C)C
• InChI: InChI=1S/C13H19ClN4O2/c1-13(2,3)20-12(19)18-8-6-17(7-9-18)11-10(14)15-4-5-16-11/h4-5H,6-9H2,1-3H3
• InChIKey: IJINSJSWDSHUBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-chloropyrazin-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-chloropyrazin-2-yl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(3-chloropyrazin-2-yl)piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD07368261
• PubChem SID: 162064088
• PubChem CID: 11150691

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8118745
• LogD (pH = 7.4): 1.8118887
• Log P: 1.8118889
• Molar Refractivity: 78.1029 cm^3
• Polarizability: 29.450895 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false