ethyl 2-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 82804
• Molecular Formular: C14H13NO4S
• Molecular Mass: 291.32232
• Monoisotopic Mass: 291.0565289
• SMILES: n1c(C2COc3ccccc3O2)scc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)C1COc2c(O1)cccc2
• InChI: InChI=1S/C14H13NO4S/c1-2-17-14(16)9-8-20-13(15-9)12-7-18-10-5-3-4-6-11(10)19-12/h3-6,8,12H,2,7H2,1H3
• InChIKey: BSHNUKBUTVBBHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,3-thiazole-4-carboxylate
• Synonyms: 2-(2,3-Dihydro-1,4-benzodioxin-2-yl)-4-(ethoxycarbonyl)-1,3-thiazole; Ethyl 2-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,3-thiazole-4-carboxylate

Database IDs

• CAS Number: 465514-25-4
• MDL Number: MFCD00097704
• PubChem SID: 162069923
• PubChem CID: 2779120

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.700902
• LogD (pH = 7.4): 2.7009022
• Log P: 2.7009022
• Molar Refractivity: 72.3106 cm^3
• Polarizability: 28.363478 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66.5-69.8°C

Safety Information

• Storage Warning: Irritant