3-[(2H7)propan-2-yl]-3,4-dihydro-1H-2λ6,1,3-benzothiadiazine-2,2,4-trione

• ChemBase ID: 157016
• Molecular Formular: C10H12N2O3S
• Molecular Mass: 240.27888
• Monoisotopic Mass: 240.05686325
• SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O
• Canonical SMILES: CC(N1C(=O)c2ccccc2NS1(=O)=O)C
• InChI: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3
• InChIKey: ZOMSMJKLGFBRBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(^2H₇)propan-2-yl]-3,4-dihydro-1H-2λ^6,1,3-benzothiadiazine-2,2,4-trione
• IUPAC Traditional name: 3-[(^2H₇)propan-2-yl]-1H-2λ^6,1,3-benzothiadiazine-2,2,4-trione
• Synonyms: 3-Isopropyl-d7-1H-2,1,3-benzothiadiazin-4(3H)-one 2,2-dioxide; Bentazon-d7; 3-异丙基-d7-1H-2,1,3-苯并噻二嗪-4(3H)-酮 2,2-二氧化物; 苯达松-d7

Database IDs

• CAS Number: 131842-77-8
• MDL Number: MFCD09953755
• PubChem SID: 162251153
• PubChem CID: 12873782

CALCULATED PROPERTIES

• Acid pKa: 8.024053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7557773
• LogD (pH = 7.4): 0.6759405
• Log P: 0.7569266
• Molar Refractivity: 59.7584 cm^3
• Polarizability: 23.327816 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+7

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-43-52/53
• Safety Statements: 24-37-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H319-H412
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C10D7H5N2O3S

DETAILS

Sigma Aldrich - 32965

Legal Information
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