methyl 4-(1,3-thiazol-2-yloxy)benzoate

• ChemBase ID: 290211
• Molecular Formular: C11H9NO3S
• Molecular Mass: 235.25906
• Monoisotopic Mass: 235.03031415
• SMILES: O=C(OC)c1ccc(Oc2nccs2)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1nccs1
• InChI: InChI=1S/C11H9NO3S/c1-14-10(13)8-2-4-9(5-3-8)15-11-12-6-7-16-11/h2-7H,1H3
• InChIKey: GTAGKPHKKIJCSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(1,3-thiazol-2-yloxy)benzoate
• IUPAC Traditional name: methyl 4-(1,3-thiazol-2-yloxy)benzoate
• Synonyms: Methyl 4-(2-thiazolyloxy)benzolate

Database IDs

• CAS Number: 1189999-01-6
• MDL Number: MFCD09753044
• PubChem SID: 180675742
• PubChem CID: 46738264

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8200512
• LogD (pH = 7.4): 2.8200526
• Log P: 2.8200529
• Molar Refractivity: 59.0058 cm^3
• Polarizability: 22.915281 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%