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(±)-Nornicotine
CAS: 5746-86-1 | C9H12N2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
5746-86-1
Molecular Formula:
C9H12N2
Molecular Mass:
148.21 g/mol
Names and Synonyms:
(±)-Nornicotine
Pyridine, 3-(2-pyrrolidinyl)-
Nicotine, 1′-demethyl-, (±)-
Pyridine, 3-(2-pyrrolidinyl)-, (±)-
3-(2-Pyrrolidinyl)pyridine
(±)-1′-Demethylnicotine
(±)-Nornicotine
(RS)-Nornicotine
2-(3-Pyridinyl)pyrrolidine
3-(Pyrrolidin-2-yl)pyridine
Identifiers:
SMILES:
c1cncc(C2CCCN2)c1
InChI:
InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2
Key Properties
Boiling Point
150-155 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
235-236 °C @ Solvent: Ethanol
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 | 148.21 g/mol | CAS Common Chemistry |
| 148.209 g/mol | RDKit | |
| 148.100048384 g/mol | RDKit | |
| Boiling Point | 150-155 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=C(C1)C2NCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MYKUKUCHPMASKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 235-236 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | (±)-Nornicotine | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.5061 | RDKit |
| Molar Refractivity | 44.21470000000002 | RDKit |
