3-amino-1$l^{6},2-benzothiazole-1,1-dione

• ChemBase ID: 17509
• Molecular Formular: C7H6N2O2S
• Molecular Mass: 182.19974
• Monoisotopic Mass: 182.01499844
• SMILES: c12c(C(=NS1(=O)=O)N)cccc2
• Canonical SMILES: NC1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C7H6N2O2S/c8-7-5-3-1-2-4-6(5)12(10,11)9-7/h1-4H,(H2,8,9)
• InChIKey: QNOQSOJREDRYBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1$l^{6},2-benzothiazole-1,1-dione; 3-amino-1λ^6,2-benzothiazole-1,1-dione
• IUPAC Traditional name: 3-amino-1$l^{6},2-benzothiazole-1,1-dione; 3-amino-1λ^6,2-benzothiazole-1,1-dione
• Synonyms: 1,1-Dioxo-1H-1lambda*6*-benzo[d]isothiazol-3-ylamine; 1,1-Dioxo-1H-116-benzo[d]isothiazol-3-ylamine; 1,2-benzisothiazol-3-amine 1,1-dioxide

Database IDs

• CAS Number: 7668-28-2
• MDL Number: MFCD06378227
• PubChem SID: 160980816
• PubChem CID: 64786

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06639002
• LogD (pH = 7.4): 0.0665365
• Log P: 0.06653837
• Molar Refractivity: 44.3735 cm^3
• Polarizability: 17.470268 Å^3
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Partition Coefficient: 2.515
• Hydrophobicity(logP): -0.241

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%