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Pyaop Reagent
CAS: 156311-83-0 | C17H27F6N7OP2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
156311-83-0
Molecular Formula:
C17H27F6N7OP2
Molecular Mass:
521.39 g/mol
Names and Synonyms:
Pyaop Reagent
Phosphorus(1+), [3-(hydroxy-κO)-3H-1,2,3-triazolo[4,5-b]pyridinato]tri-1-pyrrolidinyl-, (T-4)-, hexafluorophosphate(1-) (1:1)
Phosphonium, tri-1-pyrrolidinyl(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)-, hexafluorophosphate(1-)
Phosphorus(1+), (3-hydroxy-3H-1,2,3-triazolo[4,5-b]pyridinato-O)tri-1-pyrrolidinyl-, (T-4)-, hexafluorophosphate(1-)
3H-1,2,3-Triazolo[4,5-b]pyridine, phosphonium deriv.
PyAOP
[(7-Azabenzotriazol-1-yl)oxy]tris(pyrrolidino)phosphonium hexafluorophosphate
Identifiers:
SMILES:
F[P-](F)(F)(F)(F)F.c1cnc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1
InChI:
InChI=1S/C17H27N7OP.F6P/c1-2-11-21(10-1)26(22-12-3-4-13-22,23-14-5-6-15-23)25-24-17-16(19-20-24)8-7-9-18-17;1-7(2,3,4,5)6/h7-9H,1-6,10-15H2;/q+1;-1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 521.39 g/mol | CAS Common Chemistry |
| 521.3870000000005 g/mol | RDKit | |
| 521.165651064 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/PyAOP_reagent | CAS Common Chemistry |
| Canonical SMILES | [F-][P+5]([F-])([F-])([F-])([F-])[F-].N1=NN(O[P+](N2CCCC2)(N3CCCC3)N4CCCC4)C=5N=CC=CC15 | CAS Common Chemistry |
| InChI | InChI=1S/C17H27N7OP.F6P/c1-2-11-21(10-1)26(22-12-3-4-13-22,23-14-5-6-15-23)25-24-17-16(19-20-24)8-7-9-18-17;1-7(2,3,4,5)6/h7-9H,1-6,10-15H2;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=CBZAHNDHLWAZQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phosphorus(1+), [3-(hydroxy-κO)-3H-1,2,3-triazolo[4,5-b]pyridinato]tri-1-pyrrolidinyl-, (T-4)-, hexafluorophosphate(1-) (1:1) | CAS Common Chemistry |
| PyAOP reagent | CAS Common Chemistry | |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.550000000000004 Ų | RDKit |
| LogP | 5.602300000000006 | RDKit |
| Molar Refractivity | 114.81200000000007 | RDKit |
