[(dimethylamino)({[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]dec-8-en-4-yl]oxy})methylidene]dimethylazanium; tetrafluoroboranuide

• ChemBase ID: 100170
• Molecular Formular: C14H20BF4N3O3
• Molecular Mass: 365.1315128
• Monoisotopic Mass: 365.1533848
• SMILES: [C@@H]12C=C[C@@H](C1)C1C2C(=O)N(C1=O)OC(=[N+](C)C)N(C)C.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.O=C1N(OC(=[N+](C)C)N(C)C)C(=O)C2C1[C@@H]1C=C[C@H]2C1
• InChI: InChI=1S/C14H20N3O3.BF4/c1-15(2)14(16(3)4)20-17-12(18)10-8-5-6-9(7-8)11(10)13(17)19;2-1(3,4)5/h5-6,8-11H,7H2,1-4H3;/q+1;-1
• InChIKey: DMTWWFCCBWWXSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(dimethylamino)({[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]dec-8-en-4-yl]oxy})methylidene]dimethylazanium; tetrafluoroboranuide; [(dimethylamino)({[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0^2,^6]dec-8-en-4-yl]oxy})methylidene]dimethylazanium; tetrafluoroboranuide
• IUPAC Traditional name: [(dimethylamino)({[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]dec-8-en-4-yl]oxy})methylidene]dimethylazanium tetrafluoroborate; [(dimethylamino)({[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0^2,^6]dec-8-en-4-yl]oxy})methylidene]dimethylazanium tetrafluoroborate
• Synonyms: TNTU; O-(Bicyclo[2.2.1]hept-5-ene-2,3-dicarboximido)-N,N,N',N'-tetramethyluronium tetrafluoroborate; O-(Bicyclo[2.2.1]hept-5-ene-2,3-dicarboximido)-N,N,N′,N′-tetramethyluronium tetrafluoroborate; O-(5-Norbornene-2,3-dicarboximido)-N,N,N′,N′-tetramethyluronium tetrafluoroborate; 5-降冰片烯-2,3-二羰基-N,N,N',N'-四甲基脲四氟硼酸酯; O-(5-降冰片烯基-2,3-二羰亚胺)-N,N,N′,N′-四甲基脲四氟硼酸盐

Database IDs

• CAS Number: 125700-73-4
• MDL Number: MFCD00167753
• PubChem SID: 162086507; 24862897
• PubChem CID: 11810633

CALCULATED PROPERTIES

• Acid pKa: 16.554327
• H Acceptors: 4
• 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: 216-219 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C14H20BF4N3O3

DETAILS

Sigma Aldrich - 368164

Packaging
5 g in glass bottle