7-[(2-aminoethyl)amino]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide

• ChemBase ID: 157811
• Molecular Formular: C10H15N5O3S
• Molecular Mass: 285.3228
• Monoisotopic Mass: 285.08956037
• SMILES: CN(C)S(=O)(=O)c1ccc(c2c1non2)NCCN
• Canonical SMILES: NCCNc1ccc(c2c1non2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C10H15N5O3S/c1-15(2)19(16,17)8-4-3-7(12-6-5-11)9-10(8)14-18-13-9/h3-4,12H,5-6,11H2,1-2H3
• InChIKey: RDMBHRPODMXKHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-aminoethyl)amino]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
• IUPAC Traditional name: 7-[(2-aminoethyl)amino]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
• Synonyms: DBD-ED; 7-(2-Aminoethylamino)-N,N-dimethyl-4-benzofurazansulfonamide; 4-(2-Aminoethylamino)-7-(N,N-dimethylsulfamoyl)benzofurazan; 7-(2-氨基乙基氨基)-N,N-二甲基-4-苯并呋咱磺酰胺; 4-(2-氨基乙基氨基)-7-(N,N-二甲基磺酰胺基)苯并呋咱

Database IDs

• CAS Number: 189373-41-9
• MDL Number: MFCD01321129
• PubChem SID: 162251948; 24889788
• PubChem CID: 4125780

CALCULATED PROPERTIES

• Acid pKa: 14.189517
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.9462507
• LogD (pH = 7.4): -3.1048803
• Log P: -0.9475543
• Molar Refractivity: 72.2297 cm^3
• Polarizability: 28.340248 Å^3
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Fluorescence: λex 406 nm; λem 581 nm in 0.1 M phosphate pH 7.0

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (HPLC)
• Grade: for HPLC derivatization
• Empirical Formula (Hill Notation): C10H15N5O3S

DETAILS

Sigma Aldrich - 93088

Other Notes
New precolumn fluorescence derivatization reagent for carboxylic acids1