2-(oxolan-2-yl)-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 243576
• Molecular Formular: C8H9NO2S
• Molecular Mass: 183.22756
• Monoisotopic Mass: 183.03539953
• SMILES: c1(ncc(s1)C=O)C1OCCC1
• Canonical SMILES: O=Cc1cnc(s1)C1CCCO1
• InChI: InChI=1S/C8H9NO2S/c10-5-6-4-9-8(12-6)7-2-1-3-11-7/h4-5,7H,1-3H2
• InChIKey: SQICHXMMJHXHHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21188035
• PubChem SID: 164299486
• PubChem CID: 65328372

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.0436772
• Log P: 1.0436773
• Molar Refractivity: 45.8149 cm^3
• Polarizability: 17.419828 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0436734

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.352

Product Information

• Purity: 95%