3,5-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzaldehyde

• ChemBase ID: 280026
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: n1c(csc1C)COc1c(cc(cc1C)C=O)C
• Canonical SMILES: O=Cc1cc(C)c(c(c1)C)OCc1csc(n1)C
• InChI: InChI=1S/C14H15NO2S/c1-9-4-12(6-16)5-10(2)14(9)17-7-13-8-18-11(3)15-13/h4-6,8H,7H2,1-3H3
• InChIKey: OGTUEOVDYSISIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzaldehyde
• IUPAC Traditional name: 3,5-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzaldehyde
• Synonyms: 3,5-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzaldehyde

Database IDs

• MDL Number: MFCD08445218
• PubChem SID: 180665557
• PubChem CID: 16228627

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1421862
• LogD (pH = 7.4): 3.1427155
• Log P: 3.1427221
• Molar Refractivity: 72.9271 cm^3
• Polarizability: 27.402393 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.388

Product Information

• Purity: 95%