3-ethoxy-2-(1,3-thiazol-4-ylmethoxy)benzaldehyde

• ChemBase ID: 280005
• Molecular Formular: C13H13NO3S
• Molecular Mass: 263.31222
• Monoisotopic Mass: 263.06161428
• SMILES: n1c(csc1)COc1c(C=O)cccc1OCC
• Canonical SMILES: CCOc1cccc(c1OCc1ncsc1)C=O
• InChI: InChI=1S/C13H13NO3S/c1-2-16-12-5-3-4-10(6-15)13(12)17-7-11-8-18-9-14-11/h3-6,8-9H,2,7H2,1H3
• InChIKey: KRURVWANXCWQRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-2-(1,3-thiazol-4-ylmethoxy)benzaldehyde
• IUPAC Traditional name: 3-ethoxy-2-(1,3-thiazol-4-ylmethoxy)benzaldehyde
• Synonyms: 3-ethoxy-2-(1,3-thiazol-4-ylmethoxy)benzaldehyde

Database IDs

• MDL Number: MFCD08445186
• PubChem SID: 180665536
• PubChem CID: 16228598

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1918733
• LogD (pH = 7.4): 2.1919503
• Log P: 2.1919513
• Molar Refractivity: 69.6158 cm^3
• Polarizability: 26.501019 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.091

Product Information

• Purity: 95%