7-hydrazinyl-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide

• ChemBase ID: 156215
• Molecular Formular: C8H11N5O3S
• Molecular Mass: 257.26964
• Monoisotopic Mass: 257.05826024
• SMILES: CN(C)S(=O)(=O)c1ccc(c2c1non2)NN
• Canonical SMILES: NNc1ccc(c2c1non2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C8H11N5O3S/c1-13(2)17(14,15)6-4-3-5(10-9)7-8(6)12-16-11-7/h3-4,10H,9H2,1-2H3
• InChIKey: VPDDJYGQJSTHTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydrazinyl-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
• IUPAC Traditional name: 7-hydrazinyl-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
• Synonyms: DBD-H; 7-Hydrazino-N,N-dimethyl-4-benzofurazansulfonamide; 4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan; 4-(N,N-二甲氨基磺酰)-7-肼基-2,1,3-苯并恶二唑; 4-(N,N-二甲基氨磺酰)-7-肼-苯并呋咱

Database IDs

• CAS Number: 131467-86-2
• MDL Number: MFCD00191376
• PubChem SID: 24886736; 162250353
• PubChem CID: 131382

CALCULATED PROPERTIES

• Acid pKa: 13.671474
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.36319277
• LogD (pH = 7.4): -0.23835728
• Log P: -0.231706
• Molar Refractivity: 63.7928 cm^3
• Polarizability: 24.587595 Å^3
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Fluorescence: λex 392 nm; λem 578 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: 26-36
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (CHN)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C8H11N5O3S

DETAILS

Sigma Aldrich - 74853

Other Notes
Fluorogenic reagent for detecting aldehydes and ketones by HPLC1; peroxyoxalate chemiluminescence detection2