[bis(dimethylamino)methylidene](3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl)oxidanium; hexafluoro-λ5-phosphanuide

• ChemBase ID: 61934
• Molecular Formular: C10H15F6N6OP
• Molecular Mass: 380.2298802
• Monoisotopic Mass: 380.09491508
• SMILES: N(C(=[O+]n1nnc2c1nccc2)N(C)C)(C)C.[P-](F)(F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.CN(C(=[O+]n1nnc2c1nccc2)N(C)C)C
• InChI: InChI=1S/C10H15N6O.F6P/c1-14(2)10(15(3)4)17-16-9-8(12-13-16)6-5-7-11-9;1-7(2,3,4,5)6/h5-7H,1-4H3;/q+1;-1
• InChIKey: JNWBBCNCSMBKNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [bis(dimethylamino)methylidene](3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl)oxidanium; hexafluoro-λ^5-phosphanuide; [bis(dimethylamino)methylidene](3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl)oxidanium; hexafluoro-$l^{5}-phosphanuide
• IUPAC Traditional name: [bis(dimethylamino)methylidene][1,2,3]triazolo[4,5-b]pyridin-3-yloxidanium hexafluorophosphate; [bis(dimethylamino)methylidene][1,2,3]triazolo[4,5-b]pyridin-3-yloxidanium; hexafluoro-$l^{5}-phosphanuide
• Synonyms: O-(7-Azabenzotriazol-1-yl)-N,N,N,N-tetramethyl uronium hexafluorophosphate; O-(7-Aza-1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate

Database IDs

• CAS Number: 148893-10-1
• MDL Number: MFCD00274639
• PubChem SID: 162027673
• PubChem CID: 9886157

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.3281457
• LogD (pH = 7.4): -1.3281457
• Log P: -1.3281457
• Molar Refractivity: 85.7745 cm^3
• Polarizability: 24.279549 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 185°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%