3-bromo-5-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzaldehyde

• ChemBase ID: 279924
• Molecular Formular: C12H10BrNO3S
• Molecular Mass: 328.1817
• Monoisotopic Mass: 326.95647619
• SMILES: c1(c(cc(cc1OC)C=O)Br)OCc1ncsc1
• Canonical SMILES: O=Cc1cc(Br)c(c(c1)OC)OCc1ncsc1
• InChI: InChI=1S/C12H10BrNO3S/c1-16-11-3-8(4-15)2-10(13)12(11)17-5-9-6-18-7-14-9/h2-4,6-7H,5H2,1H3
• InChIKey: LTVBFXXQGFOVNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzaldehyde
• IUPAC Traditional name: 3-bromo-5-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzaldehyde
• Synonyms: 3-bromo-5-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzaldehyde

Database IDs

• MDL Number: MFCD08445076
• PubChem SID: 164335834
• PubChem CID: 16228497

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6038182
• LogD (pH = 7.4): 2.603895
• Log P: 2.6038961
• Molar Refractivity: 72.49 cm^3
• Polarizability: 27.596718 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.211

Product Information

• Purity: 95%