N,N-dimethyl-7-(piperazin-1-yl)-2,1,3-benzoxadiazole-4-sulfonamide

• ChemBase ID: 158463
• Molecular Formular: C12H17N5O3S
• Molecular Mass: 311.36008
• Monoisotopic Mass: 311.10521043
• SMILES: CN(C)S(=O)(=O)c1ccc(c2c1non2)N1CCNCC1
• Canonical SMILES: CN(S(=O)(=O)c1ccc(c2c1non2)N1CCNCC1)C
• InChI: InChI=1S/C12H17N5O3S/c1-16(2)21(18,19)10-4-3-9(11-12(10)15-20-14-11)17-7-5-13-6-8-17/h3-4,13H,5-8H2,1-2H3
• InChIKey: XFQLOSBBYVMBGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-7-(piperazin-1-yl)-2,1,3-benzoxadiazole-4-sulfonamide
• IUPAC Traditional name: N,N-dimethyl-7-(piperazin-1-yl)-2,1,3-benzoxadiazole-4-sulfonamide
• Synonyms: DBD-PZ; N,N-Dimethyl-7-piperazino-4-benzofurazansulfonamide; 4-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan; N,N-二甲基-7-哌嗪-4-苯并呋咱磺; 4-(N,N-二甲氨基磺酰基)-7-哌嗪-2,1,3-苯并恶二唑

Database IDs

• CAS Number: 139332-64-2
• MDL Number: MFCD00191375
• PubChem SID: 24889787; 162252599
• PubChem CID: 132229

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.990298
• LogD (pH = 7.4): -1.4030428
• Log P: -0.051233094
• Molar Refractivity: 79.2701 cm^3
• Polarizability: 31.286997 Å^3
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Fluorescence: λex 408 nm; λem 585 nm in 0.1 M phosphate pH 7.0

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0%; ≥99.0% (HPLC)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C12H17N5O3S

DETAILS

Sigma Aldrich - 93087

Other Notes
Reagent for the sensitive fluorometric detection of acids by HPLC (precolumn labeling)1,2