bis(bromomethyl)pyrazine-2,3-dicarbonitrile

• ChemBase ID: 80346
• Molecular Formular: C8H4Br2N4
• Molecular Mass: 315.95216
• Monoisotopic Mass: 313.88027015
• SMILES: n1c(c(nc(c1CBr)CBr)C#N)C#N
• Canonical SMILES: BrCc1nc(C#N)c(nc1CBr)C#N
• InChI: InChI=1S/C8H4Br2N4/c9-1-5-6(2-10)14-8(4-12)7(3-11)13-5/h1-2H2
• InChIKey: MNQCQOVTHVRUAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(bromomethyl)pyrazine-2,3-dicarbonitrile
• IUPAC Traditional name: bis(bromomethyl)pyrazine-2,3-dicarbonitrile
• Synonyms: 5,6-bis(bromomethyl)pyrazine-2,3-dicarbonitrile

Database IDs

• MDL Number: MFCD01313726
• PubChem SID: 162067466
• PubChem CID: 2776025

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7302125
• LogD (pH = 7.4): 1.7302125
• Log P: 1.7302125
• Molar Refractivity: 57.0998 cm^3
• Polarizability: 21.797867 Å^3
• Polar Surface Area: 73.36 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.488

Product Information

• Purity: 95%