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Molecule
Homatropine Hydrobromide
CAS: 51-56-9 · C16H22BrNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51-56-9
- Molecular Formula
- C16H22BrNO3
- Molecular Mass
- 356.26 g/mol
Identifiers
CAS Registry Number
51-56-9
SMILES
Br.CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2
InChI Key
DWSGTFTVBLXELC-RDYJJYPNNA-N
InChI
InChI=1/C16H21NO3.BrH/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11;/h2-6,12-15,18H,7-10H2,1H3;1H/t12-,13+,14+,15?;
Names and Synonyms
- Homatropine Hydrobromide Common Name
- Benzeneacetic acid, α-hydroxy-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, hydrobromide (1:1) Synonym
- 1αH,5αH-Tropan-3α-ol, mandelate (ester), hydrobromide Synonym
- Benzeneacetic acid, α-hydroxy-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, hydrobromide, endo- Synonym
- Benzeneacetic acid, α-hydroxy-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, hydrobromide Synonym
- Homatropine hydrobromide Synonym
- Mandelic acid tropine ester hydrobromide Synonym
- (±)-Homatropine bromide Synonym
- Homatropine bromide Synonym
- Isopto Homatropine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 356.26 g/mol | CAS Common Chemistry |
| 356.26000000000005 g/mol | RDKit | |
| Canonical SMILES | Br.O=C(OC1CC2N(C)C(CC2)C1)C(O)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1/C16H21NO3.BrH/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11;/h2-6,12-15,18H,7-10H2,1H3;1H/t12-,13+,14+,15?; | CAS Common Chemistry |
| InChI Key | InChIKey=DWSGTFTVBLXELC-RDYJJYPNNA-N | CAS Common Chemistry |
| Melting Point | 250 °C (decomp) | CAS Common Chemistry |
| Name | Homatropine hydrobromide | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.769999999999996 Ų | RDKit |
| 49.77 Ų | RDKit | |
| 49.54 Ų | chempirical lib | |
| LogP | 2.4663000000000004 | RDKit |
| 2.4663 | RDKit | |
| Molar Refractivity | 85.41080000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 355.07830566399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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.
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MW = 356.26 g/mol. Edit any field — others recompute live.
