1-(3-amino-6-chloropyrazin-2-yl)ethan-1-one

• ChemBase ID: 801548
• Molecular Formular: C6H6ClN3O
• Molecular Mass: 171.58434
• Monoisotopic Mass: 171.01993951
• SMILES: C(=O)(C)c1c(ncc(n1)Cl)N
• Canonical SMILES: Clc1cnc(c(n1)C(=O)C)N
• InChI: InChI=1S/C6H6ClN3O/c1-3(11)5-6(8)9-2-4(7)10-5/h2H,1H3,(H2,8,9)
• InChIKey: REZWIVLHVIFWPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-amino-6-chloropyrazin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-amino-6-chloropyrazin-2-yl)ethanone
• Synonyms: 1-(3-AMINO-6-CHLOROPYRAZIN-2-YL)ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 14.534422
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7211501
• LogD (pH = 7.4): 0.7211522
• Log P: 0.72115225
• Molar Refractivity: 42.655 cm^3
• Polarizability: 15.4626255 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%