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Histamine
CAS: 51-45-6 | C5H9N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51-45-6
Molecular Formula:
C5H9N3
Molecular Weight:
111.14799999999998 g/mol
Names and Synonyms:
Histamine
2-(1H-Imidazol-4-yl)ethan-1-amine
2-(1H-Imidazol-5-yl)ethan-1-amine
2-(3H-Imidazol-4-yl)ethylamine
2-(1H-Imidazol-5-yl)ethanamine
NSC 33792
2-(1H-Imidazol-4-yl)ethanamine
2-(1H-Imidazol-5-yl)ethylamine
2-(4-Imidazolyl)ethanamine
2-(1H-Imidazol-4-yl)ethylamine
4-(2-Aminoethyl)imidazole
2-(4-Imidazolyl)ethylamine
β-Imidazolyl-4-ethylamine
Imidazole-4-ethylamine
5-Imidazoleethylamine
Ergotidine
Ergamine
Eramin
1H-Imidazole-4-ethanamine
Histamine
1H-Imidazole-5-ethanamine
Identifiers:
SMILES:
NCCc1cnc[nH]1
InChI:
InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
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 |
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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 | 111.15 g/mol | Legacy Database |
| density | 1.19 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Histamine None | Legacy Database |
| cas-boiling-point | 209-210 °C @ Press: 18 Torr None | Legacy Database |
| cas-canonical-smile | N1=CNC(=C1)CCN None | Legacy Database |
| cas-density | 1.1933 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=NTYJJOPFIAHURM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 83-84 °C None | Legacy Database |
| cas-name | Histamine None | Legacy Database |
| wikipedia-name | Histamine None | Legacy Database |
| LogP | -0.08910000000000035 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 111.14799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 111.07964728799999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 54.699999999999996 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.346099999999996 | RDKit |
