5-bromo-4-methylpyridine-3-carbaldehyde

• ChemBase ID: 288698
• Molecular Formular: C7H6BrNO
• Molecular Mass: 200.03264
• Monoisotopic Mass: 198.96327582
• SMILES: O=Cc1cncc(Br)c1C
• Canonical SMILES: O=Cc1cncc(c1C)Br
• InChI: InChI=1S/C7H6BrNO/c1-5-6(4-10)2-9-3-7(5)8/h2-4H,1H3
• InChIKey: VMKUWJPBSLTFMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methylpyridine-3-carbaldehyde
• IUPAC Traditional name: 5-bromo-4-methylpyridine-3-carbaldehyde
• Synonyms: 5-Bromo-4-methylnicotinaldehyde; 3-Pyridinecarboxaldehyde, 5-bromo-4-methyl-

Database IDs

• CAS Number: 351457-86-8
• MDL Number: MFCD09909851
• PubChem SID: 180674229
• PubChem CID: 22238337

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7477202
• LogD (pH = 7.4): 1.7502178
• Log P: 1.7502497
• Molar Refractivity: 43.1491 cm^3
• Polarizability: 15.98959 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%