5-bromo-2-(pyridin-2-ylmethoxy)benzaldehyde

• ChemBase ID: 253436
• Molecular Formular: C13H10BrNO2
• Molecular Mass: 292.128
• Monoisotopic Mass: 290.98949057
• SMILES: c1(c(OCc2ncccc2)ccc(c1)Br)C=O
• Canonical SMILES: O=Cc1cc(Br)ccc1OCc1ccccn1
• InChI: InChI=1S/C13H10BrNO2/c14-11-4-5-13(10(7-11)8-16)17-9-12-3-1-2-6-15-12/h1-8H,9H2
• InChIKey: GGCJZOKCZZGBSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03030308
• PubChem SID: 164309346
• PubChem CID: 16114863

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8772278
• LogD (pH = 7.4): 2.885002
• Log P: 2.885102
• Molar Refractivity: 68.6615 cm^3
• Polarizability: 26.214987 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 2.95

Product Information

• Purity: 95%