5-bromopyrazine-2-carbonitrile

• ChemBase ID: 64517
• Molecular Formular: C5H2BrN3
• Molecular Mass: 183.99348
• Monoisotopic Mass: 182.94320908
• SMILES: N#Cc1ncc(nc1)Br
• Canonical SMILES: Brc1cnc(cn1)C#N
• InChI: InChI=1S/C5H2BrN3/c6-5-3-8-4(1-7)2-9-5/h2-3H
• InChIKey: ZPBNABIKZKTQQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyrazine-2-carbonitrile
• IUPAC Traditional name: 5-bromopyrazine-2-carbonitrile
• Synonyms: 2-Bromo-5-cyanopyrazine; 2-Bromo-5-cyanopyrazine; 5-Bromopyrazine-2-carbonitrile

Database IDs

• CAS Number: 221295-04-1
• MDL Number: MFCD09909652
• PubChem SID: 162030256
• PubChem CID: 37818722

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: 13.439787 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%