methyl 4-(2,1,3-benzothiadiazol-5-ylmethoxy)benzoate

• ChemBase ID: 44108
• Molecular Formular: C15H12N2O3S
• Molecular Mass: 300.33238
• Monoisotopic Mass: 300.05686325
• SMILES: c12c(nsn1)ccc(c2)COc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)OCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C15H12N2O3S/c1-19-15(18)11-3-5-12(6-4-11)20-9-10-2-7-13-14(8-10)17-21-16-13/h2-8H,9H2,1H3
• InChIKey: PIQFQUMKPPAICL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2,1,3-benzothiadiazol-5-ylmethoxy)benzoate
• IUPAC Traditional name: methyl 4-(2,1,3-benzothiadiazol-5-ylmethoxy)benzoate
• Synonyms: methyl 4-(2,1,3-benzothiadiazol-5-ylmethoxy)benzenecarboxylate; Methyl 4-(2,1,3-benzothiadiazol-5-ylmethoxy)-benzenecarboxylate; Methyl 4-(2,1,3-benzothiadiazol-5-ylmethoxy)benzoate

Database IDs

• CAS Number: 874834-02-3
• MDL Number: MFCD06808681
• PubChem SID: 162048871
• PubChem CID: 18526210

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6871536
• LogD (pH = 7.4): 3.6871536
• Log P: 3.6871536
• Molar Refractivity: 79.6415 cm^3
• Polarizability: 31.320839 Å^3
• Polar Surface Area: 61.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137 °C; 135-137°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%