2-chloro-5-methoxy-1,3-benzothiazole

• ChemBase ID: 113962
• Molecular Formular: C8H6ClNOS
• Molecular Mass: 199.65734
• Monoisotopic Mass: 198.9858625
• SMILES: n1c(sc2c1cc(cc2)OC)Cl
• Canonical SMILES: COc1ccc2c(c1)nc(s2)Cl
• InChI: InChI=1S/C8H6ClNOS/c1-11-5-2-3-7-6(4-5)10-8(9)12-7/h2-4H,1H3
• InChIKey: UUERHMFUYYXLRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methoxy-1,3-benzothiazole
• IUPAC Traditional name: 2-chloro-5-methoxy-1,3-benzothiazole
• Synonyms: 2-Chloro-5-methoxybenzothiazole; 2-Chloro-5-methoxy-benzothiazole

Database IDs

• CAS Number: 3507-28-6
• MDL Number: MFCD00160069
• PubChem SID: 162099329
• PubChem CID: 7059200

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8698087
• LogD (pH = 7.4): 2.8698146
• Log P: 2.8698149
• Molar Refractivity: 48.6178 cm^3
• Polarizability: 20.130112 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.906

Product Information

• Purity: 95+%