[2-(2H-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanol

• ChemBase ID: 810818
• Molecular Formular: C11H9NO3S
• Molecular Mass: 235.25906
• Monoisotopic Mass: 235.03031415
• SMILES: C(O)c1nc(sc1)c1cc2c(OCO2)cc1
• Canonical SMILES: OCc1csc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H9NO3S/c13-4-8-5-16-11(12-8)7-1-2-9-10(3-7)15-6-14-9/h1-3,5,13H,4,6H2
• InChIKey: TZLASXJUHCBKSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2H-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanol
• IUPAC Traditional name: [2-(2H-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanol
• Synonyms: (2-BENZO[1,3]DIOXOL-5-YL-THIAZOL-4-YL)-METHANOL

Database IDs

• CAS Number: 248249-56-1

CALCULATED PROPERTIES

• Acid pKa: 13.912874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5941033
• LogD (pH = 7.4): 1.5941635
• Log P: 1.5941645
• Molar Refractivity: 68.4286 cm^3
• Polarizability: 23.33133 Å^3
• Polar Surface Area: 51.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%