[(dimethylamino)({3H-[1,2,3]triazolo[4,5-b]pyridin-3-yloxy})methylidene]dimethylazanium pentafluoro-λ5-phosphane fluoride

• ChemBase ID: 296128
• Molecular Formular: C10H15F6N6OP
• Molecular Mass: 380.2298802
• Monoisotopic Mass: 380.09491508
• SMILES: CN(C)C(=[N+](C)C)On1c2c(cccn2)nn1.[F-].FP(F)(F)(F)F
• Canonical SMILES: FP(F)(F)(F)F.CN(C(=[N+](C)C)On1nnc2c1nccc2)C.[F-]
• InChI: InChI=1S/C10H15N6O.F5P.FH/c1-14(2)10(15(3)4)17-16-9-8(12-13-16)6-5-7-11-9;1-6(2,3,4)5;/h5-7H,1-4H3;;1H/q+1;;/p-1
• InChIKey: PHZFKRQULFWMRN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(dimethylamino)({3H-[1,2,3]triazolo[4,5-b]pyridin-3-yloxy})methylidene]dimethylazanium pentafluoro-λ^5-phosphane fluoride
• IUPAC Traditional name: [(dimethylamino)({[1,2,3]triazolo[4,5-b]pyridin-3-yloxy})methylidene]dimethylazanium phosphorus pentafluoride fluoride
• Synonyms: HATU; 1-[Bis(dimethylamino)methylene]-1H-1,2,3-triazolo[4,5-b]pyridinium 1-oxide hexafluorophosphate; O-(7-Aza-1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; O-(7-氮苯并三氮唑)-N,N,N',N'-四甲基脲六氟磷酸酯

Database IDs

• CAS Number: 148893-10-1
• MDL Number: MFCD00274639
• PubChem SID: 180681659
• PubChem CID: 51003676

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.0952623
• LogD (pH = 7.4): -3.0952623
• Log P: -3.0952623
• Molar Refractivity: 85.0227 cm^3
• Polarizability: 24.284819 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 185°C dec.

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: 99%