6-methoxy-1,3-benzothiazole

• ChemBase ID: 66902
• Molecular Formular: C8H7NOS
• Molecular Mass: 165.21228
• Monoisotopic Mass: 165.02483485
• SMILES: s1cnc2c1cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)scn2
• InChI: InChI=1S/C8H7NOS/c1-10-6-2-3-7-8(4-6)11-5-9-7/h2-5H,1H3
• InChIKey: AHOIGFLSEXUWNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1,3-benzothiazole
• IUPAC Traditional name: 6-methoxy-1,3-benzothiazole
• Synonyms: 6-Methoxybenzothiazole

Database IDs

• CAS Number: 2942-13-4
• MDL Number: MFCD01961206
• PubChem SID: 162032638
• PubChem CID: 350186

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9555104
• LogD (pH = 7.4): 1.9557968
• Log P: 1.9558005
• Molar Refractivity: 43.5919 cm^3
• Polarizability: 18.130674 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%