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

• ChemBase ID: 234645
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: n1c(scc1C=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1scc(n1)C=O
• InChI: InChI=1S/C11H9NO2S/c1-14-10-4-2-3-8(5-10)11-12-9(6-13)7-15-11/h2-7H,1H3
• InChIKey: AZBYGUZCRCHMPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-1,3-thiazole-4-carbaldehyde
• IUPAC Traditional name: 2-(3-methoxyphenyl)-1,3-thiazole-4-carbaldehyde
• Synonyms: 2-(3-methoxyphenyl)-1,3-thiazole-4-carbaldehyde; 2-(3-METHOXY-PHENYL)-THIAZOLE-4-CARBALDEHYDE

Database IDs

• CAS Number: 749902-11-2
• MDL Number: MFCD06335753
• PubChem SID: 164290555
• PubChem CID: 2117534

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8861773
• LogD (pH = 7.4): 2.886183
• Log P: 2.886183
• Molar Refractivity: 69.03 cm^3
• Polarizability: 22.809387 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 2.523

Product Information

• Purity: 95%; 98%