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Molecule
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 Mass
- 111.15 g/mol
Identifiers
CAS Registry Number
51-45-6
SMILES
NCCc1cnc[nH]1
InChI Key
NTYJJOPFIAHURM-UHFFFAOYSA-N
InChI
InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
Names and Synonyms
- Histamine Common Name
- 1H-Imidazole-5-ethanamine Synonym
- Histamine Synonym
- 1H-Imidazole-4-ethanamine Synonym
- Eramin Synonym
- Ergamine Synonym
- Ergotidine Synonym
- 5-Imidazoleethylamine Synonym
- Imidazole-4-ethylamine Synonym
- β-Imidazolyl-4-ethylamine Synonym
- 2-(4-Imidazolyl)ethylamine Synonym
- 4-(2-Aminoethyl)imidazole Synonym
- 2-(1H-Imidazol-4-yl)ethylamine Synonym
- 2-(4-Imidazolyl)ethanamine Synonym
- 2-(1H-Imidazol-5-yl)ethylamine Synonym
- 2-(1H-Imidazol-4-yl)ethanamine Synonym
- NSC 33792 Synonym
- 2-(1H-Imidazol-5-yl)ethanamine Synonym
- 2-(3H-Imidazol-4-yl)ethylamine Synonym
- 2-(1H-Imidazol-5-yl)ethan-1-amine Synonym
- 2-(1H-Imidazol-4-yl)ethan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.15 g/mol | CAS Common Chemistry |
| 111.14799999999998 g/mol | RDKit | |
| 111.148 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.1933 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Histamine | CAS Common Chemistry |
| Canonical SMILES | N1=CNC(=C1)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=NTYJJOPFIAHURM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83-84 °C | CAS Common Chemistry |
| Name | Histamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.699999999999996 Ų | RDKit |
| 54.7 Ų | RDKit | |
| 50.41 Ų | chempirical lib | |
| LogP | -0.08910000000000035 | RDKit |
| -0.0891 | RDKit | |
| Molar Refractivity | 31.346099999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 111.07964728799999 g/mol | RDKit |
| Boiling Point | 209-210 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 111.15 g/mol; density = 1.190 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9N3.
