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

• ChemBase ID: 279877
• Molecular Formular: C14H12BrNO3
• Molecular Mass: 322.15398
• Monoisotopic Mass: 321.00005525
• SMILES: c1(c(cc(cc1OC)C=O)Br)OCc1ccncc1
• Canonical SMILES: O=Cc1cc(Br)c(c(c1)OC)OCc1ccncc1
• InChI: InChI=1S/C14H12BrNO3/c1-18-13-7-11(8-17)6-12(15)14(13)19-9-10-2-4-16-5-3-10/h2-8H,9H2,1H3
• InChIKey: JJIOLSNDYBOKNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03030307
• PubChem SID: 164335787
• PubChem CID: 16228436

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5416868
• LogD (pH = 7.4): 2.6444306
• Log P: 2.645959
• Molar Refractivity: 75.6469 cm^3
• Polarizability: 28.777515 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.37

Product Information

• Purity: 95%