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Triazabicyclodecene
CAS: 5807-14-7 | C7H13N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5807-14-7
Molecular Formula:
C7H13N3
Molecular Weight:
139.202 g/mol
Names and Synonyms:
Triazabicyclodecene
3,4,6,7,8,9-Hexahydro-2H-pyrimido[1,2-a]pyrimidine
Triazabicyclodecene
1H,2H,3H,4H,6H,7H,8H-[1,3]Diazino[1,2-a]pyrimidine
TBD
1,5,7-Triazabicyclo[4.4.0]deca-5-ene
2,3,4,6,7,8-Hexahydro-1H-pyrimido[1,2-a]pyrimidine
1,5,7-Triazabicyclo[4.4.0]dec-5-ene
1,5,9-Triazabicyclo[4.4.0]dec-9-ene
1,3,4,6,7,8-Hexahydro-2H-pyrimido[1,2-a]pyrimidine
2H-Pyrimido[1,2-a]pyrimidine, 3,4,6,7,8,9-hexahydro-
2H-Pyrimido[1,2-a]pyrimidine, 1,3,4,6,7,8-hexahydro-
Identifiers:
SMILES:
C1CN=C2NCCCN2C1
InChI:
InChI=1S/C7H13N3/c1-3-8-7-9-4-2-6-10(7)5-1/h1-6H2,(H,8,9)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.202 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.110947416 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 27.630000000000003 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.0414000000000001 | RDKit |
| molecular_mass | 139.20 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Triazabicyclodecene None | Legacy Database |
| cas-canonical-smile | N1=C2NCCCN2CCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H13N3/c1-3-8-7-9-4-2-6-10(7)5-1/h1-6H2,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=FVKFHMNJTHKMRX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 109-111 °C None | Legacy Database |
| cas-name | 1,5,7-Triazabicyclo[4.4.0]dec-5-ene None | Legacy Database |
| wikipedia-name | Triazabicyclodecene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.111700000000006 | RDKit |
