2-chloro-5,6-dimethoxy-1,3-benzothiazole

• ChemBase ID: 113965
• Molecular Formular: C9H8ClNO2S
• Molecular Mass: 229.68332
• Monoisotopic Mass: 228.99642718
• SMILES: n1c(sc2c1cc(c(c2)OC)OC)Cl
• Canonical SMILES: COc1cc2sc(nc2cc1OC)Cl
• InChI: InChI=1S/C9H8ClNO2S/c1-12-6-3-5-8(4-7(6)13-2)14-9(10)11-5/h3-4H,1-2H3
• InChIKey: VQLUSLHALUKRLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5,6-dimethoxy-1,3-benzothiazole
• IUPAC Traditional name: 2-chloro-5,6-dimethoxy-1,3-benzothiazole
• Synonyms: 2-Chloro-5,6-dimethoxy-benzothiazole

Database IDs

• CAS Number: 864169-35-7
• MDL Number: MFCD06809780
• PubChem SID: 162098795
• PubChem CID: 7059202

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7121308
• LogD (pH = 7.4): 2.7121434
• Log P: 2.7121437
• Molar Refractivity: 55.081 cm^3
• Polarizability: 22.663715 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.64874

Product Information

• Purity: 95+%