[(dimethylamino)({3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl}oxy)methylidene]dimethylazanium; hexafluoro-λ5-phosphanuide

• ChemBase ID: 296249
• Molecular Formular: C14H20F6N3O3P
• Molecular Mass: 423.2910802
• Monoisotopic Mass: 423.11464747
• SMILES: CN(C)C(=[N+](C)C)ON1C(=O)C2C3CC(C2C1=O)C=C3.F[P-](F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.O=C1N(OC(=[N+](C)C)N(C)C)C(=O)C2C1C1C=CC2C1
• InChI: InChI=1S/C14H20N3O3.F6P/c1-15(2)14(16(3)4)20-17-12(18)10-8-5-6-9(7-8)11(10)13(17)19;1-7(2,3,4,5)6/h5-6,8-11H,7H2,1-4H3;/q+1;-1
• InChIKey: GOTDTGXRAJEDHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(dimethylamino)({3,5-dioxo-4-azatricyclo[5.2.1.0^2,^6]dec-8-en-4-yl}oxy)methylidene]dimethylazanium; hexafluoro-λ^5-phosphanuide
• IUPAC Traditional name: [(dimethylamino)({3,5-dioxo-4-azatricyclo[5.2.1.0^2,^6]dec-8-en-4-yl}oxy)methylidene]dimethylazanium hexafluorophosphate
• Synonyms: HNTU; O-(Bicyclo[2.2.1]hept-5-ene-2,3-dicarboximido)-N,N,N',N'-tetramethyluronium hexafluorophosphate; O-(endo-5-Norbornene-2,3-dicarboximido)-N,N,N',N'-tetramethyluronium hexafluorophosphate; O-(内-5-降冰片-2,3-二甲酰亚胺)-N,N,N',N'-四甲基甲酰铵 六氟磷酸盐

Database IDs

• CAS Number: 208462-94-6
• MDL Number: MFCD08274617
• PubChem SID: 180681780
• PubChem CID: 51341385

CALCULATED PROPERTIES

• Acid pKa: 16.554327
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.0554764
• LogD (pH = 7.4): -3.0554764
• Log P: -3.0554764
• Molar Refractivity: 85.4904 cm^3
• Polarizability: 28.26504 Å^3
• Polar Surface Area: 52.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-216°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%