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

• ChemBase ID: 69608
• Molecular Formular: C8H7NO2S
• Molecular Mass: 181.21168
• Monoisotopic Mass: 181.01974947
• SMILES: s1c(=O)[nH]c2c1cccc2OC
• Canonical SMILES: COc1cccc2c1[nH]c(=O)s2
• InChI: InChI=1S/C8H7NO2S/c1-11-5-3-2-4-6-7(5)9-8(10)12-6/h2-4H,1H3,(H,9,10)
• InChIKey: BOKIESUSRKISCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2,3-dihydro-1,3-benzothiazol-2-one
• IUPAC Traditional name: 4-methoxy-3H-1,3-benzothiazol-2-one
• Synonyms: 4-Methoxybenzo[d]thiazol-2(3H)-one; 4-Methoxy-2(3H)-benzothiazolone

Database IDs

• CAS Number: 80567-66-4
• MDL Number: MFCD09748564
• PubChem SID: 162035334
• PubChem CID: 12770878

CALCULATED PROPERTIES

• Acid pKa: 10.473495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8318388
• LogD (pH = 7.4): 1.8314949
• Log P: 1.8318431
• Molar Refractivity: 49.1707 cm^3
• Polarizability: 18.241827 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%