5-bromopyrimidine-2-carbaldehyde

• ChemBase ID: 803776
• Molecular Formular: C5H3BrN2O
• Molecular Mass: 186.99412
• Monoisotopic Mass: 185.94287473
• SMILES: c1(cnc(nc1)C=O)Br
• Canonical SMILES: O=Cc1ncc(cn1)Br
• InChI: InChI=1S/C5H3BrN2O/c6-4-1-7-5(3-9)8-2-4/h1-3H
• InChIKey: DCUNSYBCDXVLGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyrimidine-2-carbaldehyde
• IUPAC Traditional name: 5-bromopyrimidine-2-carbaldehyde
• Synonyms: 5-BROMOPYRIMIDINE-2-CARBALDEHYDE

Database IDs

• CAS Number: 944902-05-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6079465
• LogD (pH = 7.4): 1.607947
• Log P: 1.607947
• Molar Refractivity: 36.5768 cm^3
• Polarizability: 13.505064 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%