6-methoxy-2,3-dihydro-1,3-benzothiazol-2-one

• ChemBase ID: 66963
• Molecular Formular: C8H7NO2S
• Molecular Mass: 181.21168
• Monoisotopic Mass: 181.01974947
• SMILES: s1c(=O)[nH]c2c1cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)sc(=O)[nH]2
• InChI: InChI=1S/C8H7NO2S/c1-11-5-2-3-6-7(4-5)12-8(10)9-6/h2-4H,1H3,(H,9,10)
• InChIKey: NMPYQLRSABFZAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2,3-dihydro-1,3-benzothiazol-2-one
• IUPAC Traditional name: 6-methoxy-3H-1,3-benzothiazol-2-one
• Synonyms: 6-Methoxy-2(3H)-benzothiazolone

Database IDs

• CAS Number: 40925-65-3
• MDL Number: MFCD09743851
• PubChem SID: 162032699
• PubChem CID: 13745706

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8318428
• LogD (pH = 7.4): 1.8318118
• Log P: 1.8318431
• Molar Refractivity: 49.1707 cm^3
• Polarizability: 18.239992 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.519182

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%