5-bromo-3-methylpyridine-2-carbaldehyde

• ChemBase ID: 89550
• Molecular Formular: C7H6BrNO
• Molecular Mass: 200.03264
• Monoisotopic Mass: 198.96327582
• SMILES: n1cc(cc(c1C=O)C)Br
• Canonical SMILES: O=Cc1ncc(cc1C)Br
• InChI: InChI=1S/C7H6BrNO/c1-5-2-6(8)3-9-7(5)4-10/h2-4H,1H3
• InChIKey: GLMJIYLGQMKLCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-methylpyridine-2-carbaldehyde
• IUPAC Traditional name: 5-bromo-3-methylpyridine-2-carbaldehyde
• Synonyms: 5-Bromo-2-formyl-3-methylpyridine; 5-Bromo-3-methylpicolinaldehyde; 5-Bromo-3-methylpyridine-2-carboxaldehyde

Database IDs

• CAS Number: 376587-53-0
• PubChem SID: 162076427
• PubChem CID: 12109864

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4245286
• LogD (pH = 7.4): 2.4247894
• Log P: 2.4247928
• Molar Refractivity: 42.7639 cm^3
• Polarizability: 15.99413 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon