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Molecule
Benzeneacetic Acid, Α-(Hydroxymethyl)-, (1Α,2Β,4Β,5Α,7Β)-9-Methyl-3-Oxa-9-Azatricyclo[3.3.1.02,4]Non-7-Yl Ester, Hydrobromide, Hydrate (1:1:3), (Αs)-
CAS: 6533-68-2 · C17H28BrNO7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6533-68-2
- Molecular Formula
- C17H28BrNO7
- Molecular Mass
- 438.32 g/mol
Identifiers
CAS Registry Number
6533-68-2
SMILES
Br.CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.O.O.O
InChI Key
LACQPOBCQQPVIT-SEYKEWMNSA-N
InChI
InChI=1S/C17H21NO4.BrH.3H2O/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;;;;/h2-6,11-16,19H,7-9H2,1H3;1H;3*1H2/t11-,12-,13-,14+,15-,16+;;;;/m1..../s1
Names and Synonyms
- Benzeneacetic Acid, Α-(Hydroxymethyl)-, (1Α,2Β,4Β,5Α,7Β)-9-Methyl-3-Oxa-9-Azatricyclo[3.3.1.02,4]Non-7-Yl Ester, Hydrobromide, Hydrate (1:1:3), (Αs)- Synonym
- Benzeneacetic acid, α-(hydroxymethyl)-, (1α,2β,4β,5α,7β)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, hydrobromide, hydrate (1:1:3), (αS)- Synonym
- Benzeneacetic acid, α-(hydroxymethyl)-, 9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, hydrobromide, trihydrate, [7(S)-(1α,2β,4β,5α,7β)]- Synonym
- Benzeneacetic acid, α-(hydroxymethyl)-, (1α,2β,4β,5α,7β)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, hydrobromide, trihydrate, (αS)- Synonym
- 3-Oxa-9-azatricyclo[3.3.1.02,4]nonane, benzeneacetic acid deriv. Synonym
- Hyoscine hydrobromide trihydrate Synonym
- Scopolamine hydrobromide trihydrate Synonym
- (-)-Scopolamine hydrobromide trihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 438.32 g/mol | CAS Common Chemistry |
| 438.31500000000017 g/mol | RDKit | |
| 438.315 g/mol | RDKit | |
| Canonical SMILES | Br.O=C(OC1CC2N(C)C(C1)C3OC32)C(C=4C=CC=CC4)CO.O | CAS Common Chemistry |
| InChI | InChI=1S/C17H21NO4.BrH.3H2O/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;;;;/h2-6,11-16,19H,7-9H2,1H3;1H;3*1H2/t11-,12-,13-,14+,15-,16+;;;;/m1..../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LACQPOBCQQPVIT-SEYKEWMNSA-N | CAS Common Chemistry |
| Name | Benzeneacetic acid, α-(hydroxymethyl)-, (1α,2β,4β,5α,7β)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, hydrobromide, hydrate (1:1:3), (αS)- | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 156.8 Ų | RDKit |
| LogP | -0.9781000000000002 | RDKit |
| -0.9781 | RDKit | |
| Molar Refractivity | 100.54620000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 437.10491433599987 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 438.32 g/mol. Edit any field — others recompute live.
