3-bromopyrazine-2-carbonitrile

• ChemBase ID: 238031
• Molecular Formular: C5H2BrN3
• Molecular Mass: 183.99348
• Monoisotopic Mass: 182.94320908
• SMILES: c1(c(nccn1)Br)C#N
• Canonical SMILES: N#Cc1nccnc1Br
• InChI: InChI=1S/C5H2BrN3/c6-5-4(3-7)8-1-2-9-5/h1-2H
• InChIKey: NAPIQNUAYLKBHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromopyrazine-2-carbonitrile
• IUPAC Traditional name: 3-bromopyrazine-2-carbonitrile
• Synonyms: 3-bromopyrazine-2-carbonitrile

Database IDs

• MDL Number: MFCD16842970
• PubChem SID: 164293941
• PubChem CID: 62673938

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.75412214
• LogD (pH = 7.4): 0.75412214
• Log P: 0.75412214
• Molar Refractivity: 35.5588 cm^3
• Polarizability: 13.443721 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 0.286

Product Information

• Purity: 95%