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(4Ar,7Ar)-Octahydro-1H-Pyrrolo[3,4-B]Pyridine
CAS: 151213-42-2 | C7H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
151213-42-2
Molecular Formula:
C7H14N2
Molecular Weight:
126.203 g/mol
Names and Synonyms:
(4Ar,7Ar)-Octahydro-1H-Pyrrolo[3,4-B]Pyridine
(4AR,7aR)-octahydro-1H-pyrrolo[3,4-b]pyridine
(4aS,7aS)-Octahydro-6H-Pyrrolo[3,4-b]pyridine
(1R,6R)-2,8-Diazabicyclo[4.3.0]nonane
[(4aR,7aR)-Octahydro-6H-pyrrolo[3,4-b]pyridine
(4aR,7aR)-Octahydro-1H-pyrrolo[3,4-b]pyridine
1H-Pyrrolo[3,4-b]pyridine, octahydro-, (4aR-cis)-
1H-Pyrrolo[3,4-b]pyridine, octahydro-, (4aR,7aR)-
Identifiers:
SMILES:
C1CN[C@H]2CNC[C@H]2C1
InChI:
InChI=1S/C7H14N2/c1-2-6-4-8-5-7(6)9-3-1/h6-9H,1-5H2/t6-,7+/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 126.203 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.11569844799999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 24.06 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.04220000000000024 | RDKit |
| molecular_mass | 126.20 g/mol | Legacy Database |
| cas-canonical-smile | N1CC2NCCCC2C1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H14N2/c1-2-6-4-8-5-7(6)9-3-1/h6-9H,1-5H2/t6-,7+/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=KSCPLKVBWDOSAI-RQJHMYQMSA-N None | Legacy Database |
| cas-name | (4aR,7aR)-Octahydro-1H-pyrrolo[3,4-b]pyridine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.3844 | RDKit |
