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4-Pyrrolidinylpyridine
CAS: 2456-81-7 | C9H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2456-81-7
Molecular Formula:
C9H12N2
Molecular Mass:
148.21 g/mol
Names and Synonyms:
4-Pyrrolidinylpyridine
Pyridine, 4-(1-pyrrolidinyl)-
4-(1-Pyrrolidinyl)pyridine
4-Pyrrolidinopyridine
4-(1-Pyrrolidino)pyridine
4-(N-Pyrrolidinyl)pyridine
Identifiers:
SMILES:
c1cc(N2CCCC2)ccn1
InChI:
InChI=1S/C9H12N2/c1-2-8-11(7-1)9-3-5-10-6-4-9/h3-6H,1-2,7-8H2
Key Properties
Boiling Point
170-171 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
55-56 °C @ Solvent: Ligroine
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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Pyrrolidinylpyridine | CAS Common Chemistry |
| Boiling Point | 170-171 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC(=CC1)N2CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N2/c1-2-8-11(7-1)9-3-5-10-6-4-9/h3-6H,1-2,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RGUKYNXWOWSRET-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 55-56 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 4-Pyrrolidinopyridine | CAS Common Chemistry |
| 4-Pyrrolidinylpyridine | CAS Common Chemistry | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 16.130000000000003 Ų | RDKit |
| LogP | 1.6818 | RDKit |
| Molar Refractivity | 45.684000000000026 | RDKit |
