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Molecule
Darifenacin Hydrobromide
CAS: 133099-07-7 · C28H31BrN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 133099-07-7
- Molecular Formula
- C28H31BrN2O2
- Molecular Mass
- 507.47 g/mol
Identifiers
CAS Registry Number
133099-07-7
SMILES
Br.N=C(O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChI Key
UQAVIASOPREUIT-VQIWEWKSSA-N
InChI
InChI=1S/C28H30N2O2.BrH/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26;/h1-12,19,25H,13-18,20H2,(H2,29,31);1H/t25-;/m1./s1
Names and Synonyms
- Darifenacin Hydrobromide Synonym
- 3-Pyrrolidineacetamide, 1-[2-(2,3-dihydro-5-benzofuranyl)ethyl]-α,α-diphenyl-, hydrobromide (1:1), (3S)- Synonym
- 3-Pyrrolidineacetamide, 1-[2-(2,3-dihydro-5-benzofuranyl)ethyl]-α,α-diphenyl-, monohydrobromide, (S)- Synonym
- 3-Pyrrolidineacetamide, 1-[2-(2,3-dihydro-5-benzofuranyl)ethyl]-α,α-diphenyl-, monohydrobromide, (3S)- Synonym
- UK 88525-04 Synonym
- Darifenacin hydrobromide Synonym
- UK 88525-04 hydrobromide Synonym
- Enablex Synonym
- Emselex Synonym
- (S)-3-(Carbamoyldiphenylmethyl)-1-[2-(2,3-dihydrobenzofuran-5-yl)ethyl]pyrrolidine hydrobromide Synonym
- Darilong Synonym
- 2-[(3S)-1-[2-(2,3-Dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide hydrobromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 507.47 g/mol | CAS Common Chemistry |
| 507.47200000000043 g/mol | RDKit | |
| 507.472 g/mol | RDKit | |
| Canonical SMILES | Br.O=C(N)C(C=1C=CC=CC1)(C=2C=CC=CC2)C3CN(CCC4=CC=C5OCCC5=C4)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C28H30N2O2.BrH/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26;/h1-12,19,25H,13-18,20H2,(H2,29,31);1H/t25-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UQAVIASOPREUIT-VQIWEWKSSA-N | CAS Common Chemistry |
| Name | Darifenacin hydrobromide | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 56.55 Ų | RDKit |
| LogP | 5.585370000000005 | RDKit |
| 5.5854 | RDKit | |
| 6.13 | chempirical lib | |
| Molar Refractivity | 138.2334999999999 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3214 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 506.15689033200005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 507.47 g/mol. Edit any field — others recompute live.
