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

• ChemBase ID: 262671
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: n1c(csc1COc1ccc(cc1)C)C=O
• Canonical SMILES: O=Cc1csc(n1)COc1ccc(cc1)C
• InChI: InChI=1S/C12H11NO2S/c1-9-2-4-11(5-3-9)15-7-12-13-10(6-14)8-16-12/h2-6,8H,7H2,1H3
• InChIKey: BLJUMITVSFOABQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913220
• PubChem SID: 164318581
• PubChem CID: 45792128

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1724725
• LogD (pH = 7.4): 3.1724737
• Log P: 3.1724737
• Molar Refractivity: 62.9092 cm^3
• Polarizability: 23.902811 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 2.596

Product Information

• Purity: 95%