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

• ChemBase ID: 279942
• Molecular Formular: C13H12BrNO3S
• Molecular Mass: 342.20828
• Monoisotopic Mass: 340.97212625
• SMILES: n1c(csc1C)COc1c(cc(cc1OC)C=O)Br
• Canonical SMILES: O=Cc1cc(Br)c(c(c1)OC)OCc1csc(n1)C
• InChI: InChI=1S/C13H12BrNO3S/c1-8-15-10(7-19-8)6-18-13-11(14)3-9(5-16)4-12(13)17-2/h3-5,7H,6H2,1-2H3
• InChIKey: SMCDCAIVPWJYKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445103
• PubChem SID: 164335852
• PubChem CID: 16228523

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7264247
• LogD (pH = 7.4): 2.726954
• Log P: 2.7269607
• Molar Refractivity: 76.9307 cm^3
• Polarizability: 29.33168 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.71

Product Information

• Purity: 95%