3-methyl-4-(pyridin-3-yloxy)benzaldehyde

• ChemBase ID: 273795
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: c1(c(cc(C=O)cc1)C)Oc1cnccc1
• Canonical SMILES: O=Cc1ccc(c(c1)C)Oc1cccnc1
• InChI: InChI=1S/C13H11NO2/c1-10-7-11(9-15)4-5-13(10)16-12-3-2-6-14-8-12/h2-9H,1H3
• InChIKey: RUHZIVBIUFNSRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(pyridin-3-yloxy)benzaldehyde
• IUPAC Traditional name: 3-methyl-4-(pyridin-3-yloxy)benzaldehyde
• Synonyms: 3-methyl-4-(pyridin-3-yloxy)benzaldehyde

Database IDs

• MDL Number: MFCD16717340
• PubChem SID: 164329705
• PubChem CID: 52334342

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4345996
• LogD (pH = 7.4): 2.481149
• Log P: 2.4817843
• Molar Refractivity: 61.7671 cm^3
• Polarizability: 23.414429 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.595

Product Information

• Purity: 95%