3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)benzaldehyde

• ChemBase ID: 311820
• Molecular Formular: C14H12BrNO3
• Molecular Mass: 322.15398
• Monoisotopic Mass: 321.00005525
• SMILES: c1(c(cc(cc1OC)C=O)Br)OCc1ncccc1
• Canonical SMILES: O=Cc1cc(Br)c(c(c1)OC)OCc1ccccn1
• InChI: InChI=1S/C14H12BrNO3/c1-18-13-7-10(8-17)6-12(15)14(13)19-9-11-4-2-3-5-16-11/h2-8H,9H2,1H3
• InChIKey: XGTQGYDYRLIVJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)benzaldehyde
• IUPAC Traditional name: 3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)benzaldehyde
• Synonyms: 3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)benzaldehyde

Database IDs

• CAS Number: 433330-10-0
• MDL Number: MFCD03030299

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7195578
• LogD (pH = 7.4): 2.7273307
• Log P: 2.7274308
• Molar Refractivity: 75.1247 cm^3
• Polarizability: 28.778816 Å^3
• Polar Surface Area: 48.42 Å^2