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Molecule
Anabasine
CAS: 494-52-0 · C10H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 494-52-0
- Molecular Formula
- C10H14N2
- Molecular Mass
- 162.24 g/mol
Identifiers
CAS Registry Number
494-52-0
SMILES
c1cncc([C@@H]2CCCCN2)c1
InChI Key
MTXSIJUGVMTTMU-JTQLQIEISA-N
InChI
InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1
Names and Synonyms
- Anabasine Common Name
- Pyridine, 3-(2S)-2-piperidinyl- Synonym
- Anabasine Synonym
- Pyridine, 3-(2-piperidinyl)-, (S)- Synonym
- 3-(2S)-2-Piperidinylpyridine Synonym
- Neonicotine Synonym
- (-)-2-(3′-Pyridyl)piperidine Synonym
- (-)-Anabasine Synonym
- Anabasin Synonym
- (S)-(-)-Anabasine Synonym
- Neonikotin Synonym
- (S)-Anabasine Synonym
- NSC 87504 Synonym
- (2S)-2-(Pyridin-3-yl)piperidine Synonym
- (S)-3-(Piperidin-2-yl)pyridine Synonym
- 3-[(2S)-2-Piperidyl]pyridine Synonym
- 3-[(2S)-Piperidin-2-yl]pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.24 g/mol | CAS Common Chemistry |
| 162.23600000000002 g/mol | RDKit | |
| 162.236 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0455 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 270-272 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=C(C1)C2NCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MTXSIJUGVMTTMU-JTQLQIEISA-N | CAS Common Chemistry |
| Melting Point | 9 °C | CAS Common Chemistry |
| Name | Anabasine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 24.92 Ų | RDKit |
| 24.39 Ų | chempirical lib | |
| LogP | 1.8962 | RDKit |
| 1.92 | chempirical lib | |
| Molar Refractivity | 48.831700000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 162.115698448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 162.24 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14N2.
