6-(5-bromo-2-methoxyphenyl)pyridine-3-carbaldehyde

• ChemBase ID: 812161
• Molecular Formular: C13H10BrNO2
• Molecular Mass: 292.128
• Monoisotopic Mass: 290.98949057
• SMILES: n1cc(ccc1c1c(ccc(c1)Br)OC)C=O
• Canonical SMILES: COc1ccc(cc1c1ccc(cn1)C=O)Br
• InChI: InChI=1S/C13H10BrNO2/c1-17-13-5-3-10(14)6-11(13)12-4-2-9(8-16)7-15-12/h2-8H,1H3
• InChIKey: NSPIUZSYIGEWLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(5-bromo-2-methoxyphenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-(5-bromo-2-methoxyphenyl)pyridine-3-carbaldehyde
• Synonyms: 6-(5-BROMO-2-METHOXY-PHENYL)-PYRIDINE-3-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1118507
• LogD (pH = 7.4): 3.112228
• Log P: 3.1122327
• Molar Refractivity: 69.3353 cm^3
• Polarizability: 27.500715 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%