2-chloro-4-methoxy-7-methyl-1,3-benzothiazole

• ChemBase ID: 113818
• Molecular Formular: C9H8ClNOS
• Molecular Mass: 213.68392
• Monoisotopic Mass: 213.00151256
• SMILES: c12nc(sc1c(ccc2OC)C)Cl
• Canonical SMILES: COc1ccc(c2c1nc(s2)Cl)C
• InChI: InChI=1S/C9H8ClNOS/c1-5-3-4-6(12-2)7-8(5)13-9(10)11-7/h3-4H,1-2H3
• InChIKey: USZSQTQJFWIVLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 108773-00-8
• MDL Number: MFCD04971832
• PubChem SID: 162098812
• PubChem CID: 2049881

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.383235
• LogD (pH = 7.4): 3.3832362
• Log P: 3.3832362
• Molar Refractivity: 53.659 cm^3
• Polarizability: 21.888573 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.163

Product Information

• Purity: 95+%