5-chloro-6-phenylpyrazine-2,3-dicarbonitrile

• ChemBase ID: 274948
• Molecular Formular: C12H5ClN4
• Molecular Mass: 240.6479
• Monoisotopic Mass: 240.02027386
• SMILES: n1c(c(nc(c1C#N)C#N)Cl)c1ccccc1
• Canonical SMILES: N#Cc1nc(c2ccccc2)c(nc1C#N)Cl
• InChI: InChI=1S/C12H5ClN4/c13-12-11(8-4-2-1-3-5-8)16-9(6-14)10(7-15)17-12/h1-5H
• InChIKey: DFRQYBQBGUHFHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-phenylpyrazine-2,3-dicarbonitrile
• IUPAC Traditional name: 5-chloro-6-phenylpyrazine-2,3-dicarbonitrile
• Synonyms: 5-chloro-6-phenylpyrazine-2,3-dicarbonitrile

Database IDs

• MDL Number: MFCD18839024
• PubChem SID: 164330858
• PubChem CID: 12907205

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8790915
• LogD (pH = 7.4): 2.8790915
• Log P: 2.8790915
• Molar Refractivity: 63.0737 cm^3
• Polarizability: 25.119553 Å^3
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.639

Product Information

• Purity: 95%