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Anabasine
CAS: 494-52-0 | C10H14N2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
494-52-0
Molecular Formula:
C10H14N2
Molecular Mass:
162.24 g/mol
Names and Synonyms:
Anabasine
Pyridine, 3-(2S)-2-piperidinyl-
Anabasine
Pyridine, 3-(2-piperidinyl)-, (S)-
3-(2S)-2-Piperidinylpyridine
Neonicotine
(-)-2-(3′-Pyridyl)piperidine
(-)-Anabasine
Anabasin
(S)-(-)-Anabasine
Neonikotin
(S)-Anabasine
NSC 87504
(2S)-2-(Pyridin-3-yl)piperidine
(S)-3-(Piperidin-2-yl)pyridine
3-[(2S)-2-Piperidyl]pyridine
3-[(2S)-Piperidin-2-yl]pyridine
Identifiers:
SMILES:
c1cncc([C@@H]2CCCCN2)c1
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
Key Properties
Boiling Point
270-272 °C
CAS Common Chemistry
Melting Point
9 °C
CAS Common Chemistry
Density
1.05 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.24 g/mol | CAS Common Chemistry |
| 162.23600000000002 g/mol | RDKit | |
| 162.115698448 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0455 g/cm3 @ Temp: 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 |
| LogP | 1.8962 | RDKit |
| Molar Refractivity | 48.831700000000026 | RDKit |
