2-ethoxy-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 59502
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: c1(ncc(s1)C=O)OCC
• Canonical SMILES: CCOc1ncc(s1)C=O
• InChI: InChI=1S/C6H7NO2S/c1-2-9-6-7-3-5(4-8)10-6/h3-4H,2H2,1H3
• InChIKey: OMUBNKUNEFRWQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-ethoxy-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-Ethoxy-1,3-thiazole-5-carbaldehyde

Database IDs

• CAS Number: 220389-76-4
• MDL Number: MFCD09693783
• PubChem SID: 162064265
• PubChem CID: 11008181

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.360367
• LogD (pH = 7.4): 1.3603671
• Log P: 1.3603671
• Molar Refractivity: 38.3196 cm^3
• Polarizability: 14.482014 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false