3-(methylamino)-1λ6,2-benzothiazole-1,1-dione

• ChemBase ID: 113368
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)NC
• Canonical SMILES: CNC1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C8H8N2O2S/c1-9-8-6-4-2-3-5-7(6)13(11,12)10-8/h2-5H,1H3,(H,9,10)
• InChIKey: YETRYHHSQIVPAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylamino)-1λ^6,2-benzothiazole-1,1-dione
• IUPAC Traditional name: 3-(methylamino)-1λ^6,2-benzothiazole-1,1-dione
• Synonyms: N-methyl-1,2-benzisothiazol-3-amine 1,1-dioxide; (1,1-Dioxo-1H-1(6-benzo[d]isothiazol-3-yl)-methyl-amine

Database IDs

• CAS Number: 7677-47-6
• MDL Number: MFCD01422954
• PubChem SID: 162097982
• PubChem CID: 332796

CALCULATED PROPERTIES

• Acid pKa: 19.842009
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34397623
• LogD (pH = 7.4): 0.3441456
• Log P: 0.34414777
• Molar Refractivity: 49.1481 cm^3
• Polarizability: 19.299145 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Partition Coefficient: 2.834
• Hydrophobicity(logP): 0.635

Product Information

• Purity: 95%; 95+%