1-methyl-3-(propan-2-yl)-3,4-dihydro-1H-2λ6,1,3-benzothiadiazine-2,2,4-trione

• ChemBase ID: 158787
• Molecular Formular: C11H14N2O3S
• Molecular Mass: 254.30546
• Monoisotopic Mass: 254.07251332
• SMILES: CC(C)N1C(=O)c2ccccc2N(S1(=O)=O)C
• Canonical SMILES: CC(N1C(=O)c2ccccc2N(S1(=O)=O)C)C
• InChI: InChI=1S/C11H14N2O3S/c1-8(2)13-11(14)9-6-4-5-7-10(9)12(3)17(13,15)16/h4-8H,1-3H3
• InChIKey: XFTQFXBQDVWOCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(propan-2-yl)-3,4-dihydro-1H-2λ^6,1,3-benzothiadiazine-2,2,4-trione
• IUPAC Traditional name: 3-isopropyl-1-methyl-2λ^6,1,3-benzothiadiazine-2,2,4-trione
• Synonyms: N-Methylbentazon; Bentazon methyl derivative; 噻草平甲基衍生物

Database IDs

• CAS Number: 61592-45-8
• MDL Number: MFCD00152260
• PubChem SID: 24899126; 162252922
• PubChem CID: 611316

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9806026
• LogD (pH = 7.4): 0.9806026
• Log P: 0.9806026
• Molar Refractivity: 64.6551 cm^3
• Polarizability: 25.15505 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DK9900000
• German water hazard class: 3
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: analytical standard
• Packaging: ampule of 50 mg
• Empirical Formula (Hill Notation): C11H14N2O3S