2-chloro-4,7-dimethoxy-1,3-benzothiazole

• ChemBase ID: 113819
• Molecular Formular: C9H8ClNO2S
• Molecular Mass: 229.68332
• Monoisotopic Mass: 228.99642718
• SMILES: c12c(sc(n1)Cl)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1sc(n2)Cl)OC
• InChI: InChI=1S/C9H8ClNO2S/c1-12-5-3-4-6(13-2)8-7(5)11-9(10)14-8/h3-4H,1-2H3
• InChIKey: HHZVUGPLXAGVOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4,7-dimethoxy-1,3-benzothiazole
• IUPAC Traditional name: 2-chloro-4,7-dimethoxy-1,3-benzothiazole
• Synonyms: 2-Chloro-4,7-dimethoxy-1,3-benzothiazole

Database IDs

• CAS Number: 890091-99-3
• MDL Number: MFCD04971834
• PubChem SID: 162099185
• PubChem CID: 2049882

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7121422
• LogD (pH = 7.4): 2.7121437
• Log P: 2.7121437
• Molar Refractivity: 55.081 cm^3
• Polarizability: 22.672571 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.821

Product Information

• Purity: 95+%