2-(3,4-dimethoxyphenyl)-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 290155
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: O=Cc1cnc(c2ccc(OC)c(OC)c2)s1
• Canonical SMILES: COc1cc(ccc1OC)c1ncc(s1)C=O
• InChI: InChI=1S/C12H11NO3S/c1-15-10-4-3-8(5-11(10)16-2)12-13-6-9(7-14)17-12/h3-7H,1-2H3
• InChIKey: PVFZZVFDLGBCDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-(3,4-Dimethoxyphenyl)thiazole-5-carbaldehyde

Database IDs

• CAS Number: 914348-85-9
• MDL Number: MFCD06797773
• PubChem SID: 180675686
• PubChem CID: 45036826

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1863852
• LogD (pH = 7.4): 2.1864078
• Log P: 2.186408
• Molar Refractivity: 75.6625 cm^3
• Polarizability: 25.346369 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%