3-(azidomethyl)-2,5,6-trimethyl-1H,7H-[1,2]diazolo[1,2-a]pyrazole-1,7-dione

• ChemBase ID: 154092
• Molecular Formular: C10H11N5O2
• Molecular Mass: 233.22664
• Monoisotopic Mass: 233.09127462
• SMILES: Cc1c(n2c(c(c(=O)n2c1=O)C)CN=[N+]=[N-])C
• Canonical SMILES: [N-]=[N+]=NCc1c(C)c(=O)n2n1c(C)c(c2=O)C
• InChI: InChI=1S/C10H11N5O2/c1-5-7(3)14-8(4-12-13-11)6(2)10(17)15(14)9(5)16/h4H2,1-3H3
• InChIKey: KTASQZBYPSQVSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azidomethyl)-2,5,6-trimethyl-1H,7H-[1,2]diazolo[1,2-a]pyrazole-1,7-dione
• IUPAC Traditional name: 3-(azidomethyl)-2,5,6-trimethyl-[1,2]diazolo[1,2-a]pyrazole-1,7-dione
• Synonyms: 3-Azidomethyl-2,5,6-trimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione; Azidobimane; Bimane azide

Database IDs

• MDL Number: MFCD05861502
• Beilstein Number: 7486414
• PubChem SID: 162248231
• PubChem CID: 10082705

CALCULATED PROPERTIES

• Acid pKa: 17.73639
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.27476656
• LogD (pH = 7.4): 0.27476662
• Log P: 0.38881227
• Molar Refractivity: 62.042 cm^3
• Polarizability: 21.990374 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 2
• 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

• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (HPCE)
• Empirical Formula (Hill Notation): C10H11N5O2