4-bromo-2-(piperidin-1-yl)pyridine-3-carbaldehyde

• ChemBase ID: 64763
• Molecular Formular: C11H13BrN2O
• Molecular Mass: 269.13772
• Monoisotopic Mass: 268.02112505
• SMILES: c1cnc(c(c1Br)C=O)N1CCCCC1
• Canonical SMILES: O=Cc1c(Br)ccnc1N1CCCCC1
• InChI: InChI=1S/C11H13BrN2O/c12-10-4-5-13-11(9(10)8-15)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2
• InChIKey: IUCVVPLFRSWSHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(piperidin-1-yl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 4-bromo-2-(piperidin-1-yl)pyridine-3-carbaldehyde
• Synonyms: 4-Bromo-3-formyl-2-(N-piperidinyl)pyridine

Database IDs

• CAS Number: 1092352-43-6
• MDL Number: MFCD11505880
• PubChem SID: 162030502
• PubChem CID: 37819155

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.76579
• LogD (pH = 7.4): 2.789386
• Log P: 2.789696
• Molar Refractivity: 64.992 cm^3
• Polarizability: 23.772432 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%