5-(5-bromo-2-methoxyphenyl)pyridine-3-carbaldehyde

• ChemBase ID: 811594
• Molecular Formular: C13H10BrNO2
• Molecular Mass: 292.128
• Monoisotopic Mass: 290.98949057
• SMILES: n1cc(cc(c1)c1c(ccc(c1)Br)OC)C=O
• Canonical SMILES: COc1ccc(cc1c1cncc(c1)C=O)Br
• InChI: InChI=1S/C13H10BrNO2/c1-17-13-3-2-11(14)5-12(13)10-4-9(8-16)6-15-7-10/h2-8H,1H3
• InChIKey: OHWKZBVFLLPHPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-bromo-2-methoxyphenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 5-(5-bromo-2-methoxyphenyl)pyridine-3-carbaldehyde
• Synonyms: 5-(5-BROMO-2-METHOXYPHENYL)PYRIDINE-3-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.723632
• LogD (pH = 7.4): 2.7263477
• Log P: 2.7263825
• Molar Refractivity: 69.7073 cm^3
• Polarizability: 27.498343 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%