3,5-dimethoxy-4-(1,3-thiazol-4-ylmethoxy)benzaldehyde

• ChemBase ID: 279800
• Molecular Formular: C13H13NO4S
• Molecular Mass: 279.31162
• Monoisotopic Mass: 279.0565289
• SMILES: c1(c(cc(cc1OC)C=O)OC)OCc1ncsc1
• Canonical SMILES: COc1cc(C=O)cc(c1OCc1cscn1)OC
• InChI: InChI=1S/C13H13NO4S/c1-16-11-3-9(5-15)4-12(17-2)13(11)18-6-10-7-19-8-14-10/h3-5,7-8H,6H2,1-2H3
• InChIKey: VRTGGVSCKKJSHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444918
• PubChem SID: 164335710
• PubChem CID: 16228351

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6773942
• LogD (pH = 7.4): 1.6774712
• Log P: 1.6774721
• Molar Refractivity: 71.3304 cm^3
• Polarizability: 27.216038 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.162

Product Information

• Purity: 95%