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Homatropine Methobromide
CAS: 80-49-9 | C17H24BrNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80-49-9
Molecular Formula:
C17H24BrNO3
Molecular Mass:
370.29 g/mol
Names and Synonyms:
Homatropine Methobromide
8-Azoniabicyclo[3.2.1]octane, 3-[(2-hydroxy-2-phenylacetyl)oxy]-8,8-dimethyl-, bromide (1:1), (3-endo)-
8-Methylhomatropinium bromide
1αH,5αH-Tropanium, 3α-hydroxy-8-methyl-, bromide, mandelate
8-Azoniabicyclo[3.2.1]octane, 3-[(hydroxyphenylacetyl)oxy]-8,8-dimethyl-, bromide, endo-(±)-
8-Azoniabicyclo[3.2.1]octane, 3-[(hydroxyphenylacetyl)oxy]-8,8-dimethyl-, bromide, (3-endo)-
Arkitropin
Camatropine
Esopin
Homapin
Homatromide
Homatropine methylbromide
Malcotran
Mesopin
Methatropin
Methylhomatropine bromide
Novatrin
Novatrine
Novatropine
Sed-Tems
Sethyl
Tropinium methobromide mandelate
Methylhomatropinium bromide
Homatropine methobromide
Methylhomatropine hydrobromide
Helbatropin
Novatropin
Homatrocel
Homatropil
Homolone
Methatropine
8-Azoniabicyclo[3.2.1]octane, 3-[(hydroxyphenylacetyl)oxy]-8,8-dimethyl-, bromide, endo-
NSC 34399
Identifiers:
SMILES:
C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2.[Br-]
InChI:
InChI=1/C17H24NO3.BrH/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12;/h3-7,13-16,19H,8-11H2,1-2H3;1H/q+1;/p-1/t13-,14+,15+,16?;
Key Properties
Melting Point
191-192 °C (decomp)
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 | 370.29 g/mol | CAS Common Chemistry |
| 370.28700000000003 g/mol | RDKit | |
| 369.093955728 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(OC1CC2CCC(C1)[N+]2(C)C)C(O)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1/C17H24NO3.BrH/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12;/h3-7,13-16,19H,8-11H2,1-2H3;1H/q+1;/p-1/t13-,14+,15+,16?; | CAS Common Chemistry |
| InChI Key | InChIKey=FUFVKLQESJNNAN-RIMUKSHENA-M | CAS Common Chemistry |
| Melting Point | 191-192 °C (decomp) | CAS Common Chemistry |
| Name | Homatropine methobromide | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | -0.9629999999999976 | RDKit |
| Molar Refractivity | 79.43420000000005 | RDKit |
