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

• ChemBase ID: 154090
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: Cc1c(n2c(c(c(=O)n2c1=O)C)CN)C
• Canonical SMILES: NCc1c(C)c(=O)n2n1c(C)c(c2=O)C
• InChI: InChI=1S/C10H13N3O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4,11H2,1-3H3
• InChIKey: WLADQYKRYSPMME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-2,5,6-trimethyl-1H,7H-[1,2]diazolo[1,2-a]pyrazole-1,7-dione
• IUPAC Traditional name: 3-(aminomethyl)-2,5,6-trimethyl-[1,2]diazolo[1,2-a]pyrazole-1,7-dione
• Synonyms: 3-Aminomethyl-2,5,6-trimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione; Aminobimane; Bimane amine

Database IDs

• CAS Number: 76421-90-4
• MDL Number: MFCD05861503
• Beilstein Number: 4186574
• PubChem SID: 162248229
• PubChem CID: 10655933

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3486586
• LogD (pH = 7.4): -1.8572842
• Log P: -0.53841394
• Molar Refractivity: 57.407 cm^3
• Polarizability: 21.178244 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 1
• 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: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• 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 fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C10H13N3O2