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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 Mass:
136.20 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
Key Properties
Boiling Point
113-114 °C
CAS Common Chemistry
Density
0.98 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 | 136.20 g/mol | CAS Common Chemistry |
| 136.19799999999995 g/mol | RDKit | |
| 136.100048384 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.984 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 113-114 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=CC1CCNC | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UUQMNUMQCIQDMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Betahistine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 24.92 Ų | RDKit |
| LogP | 0.8434999999999999 | RDKit |
| Molar Refractivity | 41.86770000000002 | RDKit |
