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

• ChemBase ID: 811492
• Molecular Formular: C13H10BrNO2
• Molecular Mass: 292.128
• Monoisotopic Mass: 290.98949057
• SMILES: n1c(cccc1c1c(ccc(c1)Br)OC)C=O
• Canonical SMILES: COc1ccc(cc1c1cccc(n1)C=O)Br
• InChI: InChI=1S/C13H10BrNO2/c1-17-13-6-5-9(14)7-11(13)12-4-2-3-10(8-16)15-12/h2-8H,1H3
• InChIKey: MQCQSXYJHXDNQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7866151
• LogD (pH = 7.4): 3.786774
• Log P: 3.7867758
• Molar Refractivity: 68.9501 cm^3
• Polarizability: 27.504705 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%