2-iodo-N-({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)acetamide

• ChemBase ID: 153167
• Molecular Formular: C12H14IN3O3
• Molecular Mass: 375.16233
• Monoisotopic Mass: 375.00798932
• SMILES: Cc1c(n2c(c(c(=O)n2c1=O)C)CNC(=O)CI)C
• Canonical SMILES: ICC(=O)NCc1n2c(C)c(c(=O)n2c(=O)c1C)C
• InChI: InChI=1S/C12H14IN3O3/c1-6-8(3)15-9(5-14-10(17)4-13)7(2)12(19)16(15)11(6)18/h4-5H2,1-3H3,(H,14,17)
• InChIKey: BJGQAFZGTQTDFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-N-({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)acetamide
• IUPAC Traditional name: 2-iodo-N-({2,6,7-trimethyl-3,5-dioxo-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)acetamide
• Synonyms: (Iodoacetamido)bimane; 2-Iodo-N-(2,6,7-trimethyl-3,5-dioxo-3H,5H-pyrazolo[1,2-a]pyrazol-1-ylmethyl)acetamide; Bimane iodoacetamide

Database IDs

• MDL Number: MFCD05861500
• PubChem SID: 162247306
• PubChem CID: 71311604

CALCULATED PROPERTIES

• Acid pKa: 12.91994
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22599351
• LogD (pH = 7.4): 0.22599237
• Log P: 0.22599353
• Molar Refractivity: 79.9346 cm^3
• Polarizability: 29.754498 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Fluorescence: λex 386 nm; λem 480 nm in 0.1 M phosphate pH 7.0

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (HPCE)
• Suitability: suitable for coupling to amines
• Empirical Formula (Hill Notation): C12H14IN3O3