2-(4-methoxyphenoxymethyl)-1,3-thiazole-4-carbaldehyde

• ChemBase ID: 262677
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: n1c(csc1COc1ccc(cc1)OC)C=O
• Canonical SMILES: COc1ccc(cc1)OCc1scc(n1)C=O
• InChI: InChI=1S/C12H11NO3S/c1-15-10-2-4-11(5-3-10)16-7-12-13-9(6-14)8-17-12/h2-6,8H,7H2,1H3
• InChIKey: FXJNQQGULPMGRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11587924
• PubChem SID: 164318587
• PubChem CID: 28287675

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.50138
• LogD (pH = 7.4): 2.5013812
• Log P: 2.5013812
• Molar Refractivity: 64.3312 cm^3
• Polarizability: 24.684277 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 2.186

Product Information

• Purity: 95%