7-bromo-3-methyl-4H-1λ6,2,4-benzothiadiazine-1,1-dione

• ChemBase ID: 262006
• Molecular Formular: C8H7BrN2O2S
• Molecular Mass: 275.12238
• Monoisotopic Mass: 273.94116047
• SMILES: S1(=O)(=O)N=C(Nc2c1cc(cc2)Br)C
• Canonical SMILES: Brc1ccc2c(c1)S(=O)(=O)N=C(N2)C
• InChI: InChI=1S/C8H7BrN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)
• InChIKey: BWHVDVMKHHHBDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-3-methyl-4H-1λ^6,2,4-benzothiadiazine-1,1-dione
• IUPAC Traditional name: 7-bromo-3-methyl-4H-1λ^6,2,4-benzothiadiazine-1,1-dione
• Synonyms: 7-bromo-3-methyl-4H-1$l^{6},2,4-benzothiadiazine-1,1-dione

Database IDs

• MDL Number: MFCD12913050
• PubChem SID: 164317916
• PubChem CID: 23273968

CALCULATED PROPERTIES

• Acid pKa: 10.549368
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.165144
• LogD (pH = 7.4): 1.1648872
• Log P: 1.1651944
• Molar Refractivity: 57.6588 cm^3
• Polarizability: 22.259558 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.571

Product Information

• Purity: 95%