5-bromopyrimidine-4-carbonitrile

• ChemBase ID: 63374
• Molecular Formular: C5H2BrN3
• Molecular Mass: 183.99348
• Monoisotopic Mass: 182.94320908
• SMILES: c1ncnc(C#N)c1Br
• Canonical SMILES: N#Cc1ncncc1Br
• InChI: InChI=1S/C5H2BrN3/c6-4-2-8-3-9-5(4)1-7/h2-3H
• InChIKey: NVDDWOVFQZUEGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyrimidine-4-carbonitrile
• IUPAC Traditional name: 5-bromopyrimidine-4-carbonitrile
• Synonyms: 4-Cyano-5-bromopyrimidine; 5-Bromo-4-cyanopyrimidine

Database IDs

• CAS Number: 114969-66-3
• MDL Number: MFCD09999211
• PubChem SID: 162029113
• PubChem CID: 13860987

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0604346
• LogD (pH = 7.4): 1.0604346
• Log P: 1.0604346
• Molar Refractivity: 35.6947 cm^3
• Polarizability: 13.399124 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%