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1,3-Bis(4′-Pyridyl)Propane
CAS: 17252-51-6 | C13H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17252-51-6
Molecular Formula:
C13H14N2
Molecular Mass:
198.27 g/mol
Names and Synonyms:
1,3-Bis(4′-Pyridyl)Propane
Pyridine, 4,4′-(1,3-propanediyl)bis-
Pyridine, 4,4′-trimethylenedi-
4,4′-(1,3-Propanediyl)bis[pyridine]
1,3-Di-4-pyridylpropane
4,4′-Trimethylenedipyridine
4,4′-Trimethylenebispyridine
1,3-Bis(4-pyridyl)propane
4,4′-Bis(1,3-propanediyl)pyridine
1,3-Bis(4-pyridinyl)propane
NSC 42785
1,3-Bis(4′-pyridyl)propane
1,3-Bi(4-pyridyl)propane
1,3-Di(pyridin-4-yl)propane
Identifiers:
SMILES:
c1cc(CCCc2ccncc2)ccn1
InChI:
InChI=1S/C13H14N2/c1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13/h4-11H,1-3H2
Key Properties
Boiling Point
158-162 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
57-60 °C
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 | 198.27 g/mol | CAS Common Chemistry |
| 198.269 g/mol | RDKit | |
| 198.115698448 g/mol | RDKit | |
| Boiling Point | 158-162 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC(=CC1)CCCC=2C=CN=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H14N2/c1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13/h4-11H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OGNCVVRIKNGJHQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57-60 °C | CAS Common Chemistry |
| Name | 1,3-Bis(4′-pyridyl)propane | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| LogP | 2.6519000000000004 | RDKit |
| Molar Refractivity | 60.49900000000004 | RDKit |
