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Molecule
Doxazosin
CAS: 74191-85-8 · C23H25N5O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74191-85-8
- Molecular Formula
- C23H25N5O5
- Molecular Mass
- 451.48 g/mol
Identifiers
CAS Registry Number
74191-85-8
SMILES
COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)[nH]c(=N)c2cc1OC
InChI Key
RUZYUOTYCVRMRZ-UHFFFAOYSA-N
InChI
InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)
Names and Synonyms
- Doxazosin Common Name
- Methanone, [4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl](2,3-dihydro-1,4-benzodioxin-2-yl)- Synonym
- Piperazine, 1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl]- Synonym
- 1,4-Benzodioxin, piperazine deriv. Synonym
- [4-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl](2,3-dihydro-1,4-benzodioxin-2-yl)methanone Synonym
- UK 33274 Synonym
- Doxazosin Synonym
- (±)-Doxazosin Synonym
- Doxazosine Synonym
- Doxuran Synonym
- 1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl]piperazine Synonym
- [4-(4-Amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone Synonym
- 2-[4-(2,3-Dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 451.48 g/mol | CAS Common Chemistry |
| 451.48300000000023 g/mol | RDKit | |
| 451.483 g/mol | RDKit | |
| Canonical SMILES | O=C(N1CCN(C=2N=C(N)C=3C=C(OC)C(OC)=CC3N2)CC1)C4OC=5C=CC=CC5OC4 | CAS Common Chemistry |
| InChI | InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26) | CAS Common Chemistry |
| InChI Key | InChIKey=RUZYUOTYCVRMRZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 249-251 °C | CAS Common Chemistry |
| Name | Doxazosin | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 113.00000000000001 Ų | RDKit |
| 113.0 Ų | RDKit | |
| LogP | 1.5481699999999994 | RDKit |
| 1.5482 | RDKit | |
| Molar Refractivity | 120.19840000000006 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3478 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 451.1855689 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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40
20
0 ppm
| 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 = 451.48 g/mol. Edit any field — others recompute live.
