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Betahistine
CAS: 5638-76-6 | C8H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5638-76-6
Molecular Formula:
C8H12N2
Molecular Weight:
136.19799999999995 g/mol
Names and Synonyms:
Betahistine
2-Pyridineethanamine, N-methyl-
Pyridine, 2-[2-(methylamino)ethyl]-
N-Methyl-2-pyridineethanamine
Betahistine
N-Methyl-2-pyridineethylamine
[2-(2-Pyridyl)ethyl]methylamine
β-Histine
2-(β-Methylaminoethyl)pyridine
N-Methyl-2-(2-pyridinyl)ethanamine
2-(2-Methylaminoethyl)pyridine
Methyl(2-pyridin-2-ylethyl)amine
N-Methyl-N-[2-(2-pyridinyl)ethyl]amine
N-Methyl-2-(2-pyridyl)ethylamine
NSC 42617
Y-G 14
N-Methyl-N-[2-(pyridin-2-yl)ethyl]amine
OBE 101
N-Methyl[2-(pyridin-2-yl)ethyl]amine
N-[2-(2-Pyridyl)ethyl]-N-methylamine
Identifiers:
SMILES:
CNCCc1ccccn1
InChI:
InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 136.20 g/mol | Legacy Database |
| density | 0.98 g/cm³ | Legacy Database |
| cas-boiling-point | 113-114 °C None | Legacy Database |
| cas-canonical-smile | N=1C=CC=CC1CCNC None | Legacy Database |
| cas-density | 0.984 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=UUQMNUMQCIQDMZ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Betahistine None | Legacy Database |
| LogP | 0.8434999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.19799999999995 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.100048384 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 24.92 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.86770000000002 | RDKit |
