2-(ethoxymethyl)-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 245222
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: n1c(sc(c1)C=O)COCC
• Canonical SMILES: CCOCc1ncc(s1)C=O
• InChI: InChI=1S/C7H9NO2S/c1-2-10-5-7-8-3-6(4-9)11-7/h3-4H,2,5H2,1H3
• InChIKey: LKUNAJLPKIVDLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21283003
• PubChem SID: 164301132
• PubChem CID: 65667389

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7827269
• LogD (pH = 7.4): 0.7827315
• Log P: 0.78273153
• Molar Refractivity: 43.2772 cm^3
• Polarizability: 16.303679 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.597

Product Information

• Purity: 95%