2-(2H-1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbaldehyde

• ChemBase ID: 269947
• Molecular Formular: C11H7NO3S
• Molecular Mass: 233.24318
• Monoisotopic Mass: 233.01466409
• SMILES: n1c(scc1C=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=Cc1csc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H7NO3S/c13-4-8-5-16-11(12-8)7-1-2-9-10(3-7)15-6-14-9/h1-5H,6H2
• InChIKey: XZGUSPBBCYKJOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbaldehyde
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbaldehyde
• Synonyms: 2-(2H-1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbaldehyde; 2-BENZO[1,3]DIOXOL-5-YL-THIAZOLE-4-CARBALDEHYDE

Database IDs

• CAS Number: 885278-54-6
• MDL Number: MFCD06738355
• PubChem SID: 164325857
• PubChem CID: 50990810

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6670814
• LogD (pH = 7.4): 2.6670878
• Log P: 2.6670878
• Molar Refractivity: 68.3337 cm^3
• Polarizability: 22.789778 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.546

Product Information

• Purity: 95%; 98%