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Molecule
Hatu
CAS: 148893-10-1 · C10H15F6N6OP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 148893-10-1
- Molecular Formula
- C10H15F6N6OP
- Molecular Mass
- 380.23 g/mol
Identifiers
CAS Registry Number
148893-10-1
SMILES
CN(C)C(n1n[n+]([O-])c2ncccc21)=[N+](C)C.F[P-](F)(F)(F)(F)F
InChI Key
FKBFHOSFPRWJNV-UHFFFAOYSA-N
InChI
InChI=1S/C10H15N6O.F6P/c1-13(2)10(14(3)4)15-8-6-5-7-11-9(8)16(17)12-15;1-7(2,3,4,5)6/h5-7H,1-4H3;/q+1;-1
Names and Synonyms
- Hatu Common Name
- 1H-1,2,3-Triazolo[4,5-b]pyridinium, 1-[bis(dimethylamino)methylene]-, 3-oxide, hexafluorophosphate(1-) (1:1) Synonym
- 1H-1,2,3-Triazolo[4,5-b]pyridinium, 1-[bis(dimethylamino)methylene]-, hexafluorophosphate(1-), 3-oxide Synonym
- HATU Synonym
- O-(7-Azabenzotriazol-1-yl)-N,N,N′,N′-tetramethyluronium hexafluorophosphate Synonym
- 1-[Bis(dimethylamino)methylene]-1H-1,2,3-triazolo[4,5-b]pyridinium 3-oxide hexafluorophosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 380.23 g/mol | CAS Common Chemistry |
| 380.23299999999995 g/mol | RDKit | |
| 380.233 g/mol | RDKit | |
| 381.241 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/HATU | CAS Common Chemistry |
| Canonical SMILES | O=N1=N[N+](C=2C=CC=NC21)=C(N(C)C)N(C)C.[F-][P+5]([F-])([F-])([F-])([F-])[F-] | CAS Common Chemistry |
| InChI | InChI=1S/C10H15N6O.F6P/c1-13(2)10(14(3)4)15-8-6-5-7-11-9(8)16(17)12-15;1-7(2,3,4,5)6/h5-7H,1-4H3;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=FKBFHOSFPRWJNV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | O-(7-Azabenzotriazol-1-yl)-N,N,N′,N′-tetramethyluronium hexafluorophosphate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.9 Ų | RDKit |
| LogP | 2.4849000000000006 | RDKit |
| 2.4849 | RDKit | |
| 2.72 | chempirical lib | |
| Molar Refractivity | 76.25640000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 380.09491505 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 380.23 g/mol. Edit any field — others recompute live.
