Back to Search
Molecule
Doxazosin Mesylate
CAS: 77883-43-3 · C24H29N5O8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 77883-43-3
- Molecular Formula
- C24H29N5O8S
- Molecular Mass
- 547.59 g/mol
Identifiers
CAS Registry Number
77883-43-3
SMILES
COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)[nH]c(=N)c2cc1OC.CS(=O)(=O)O
InChI Key
VJECBOKJABCYMF-UHFFFAOYSA-N
InChI
InChI=1S/C23H25N5O5.CH4O3S/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;1-5(2,3)4/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26);1H3,(H,2,3,4)
Names and Synonyms
- Doxazosin Mesylate Common Name
- Methanone, [4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl](2,3-dihydro-1,4-benzodioxin-2-yl)-, methanesulfonate (1:1) Synonym
- Piperazine, 1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl]-, monomethanesulfonate Synonym
- 1,4-Benzodioxin, piperazine deriv. Synonym
- Doxazosin mesylate Synonym
- Cardenalin Synonym
- Carduran Synonym
- doxazolazine mesylate Synonym
- Cardura Synonym
- Cardura (pharmaceutical) Synonym
- Diblocin Synonym
- Cardran Synonym
- Normothen Synonym
- Supressin Synonym
- Alfadil Synonym
- UK 33274-27 Synonym
- Doxazosin monomethanesulfonate Synonym
- Cardular Synonym
- Cardura XL Synonym
- Dosin Synonym
- Doxacor Synonym
- Doxacard Synonym
- 2-[4-(2,3-Dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine; methanesulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 547.59 g/mol | CAS Common Chemistry |
| 547.5900000000004 g/mol | RDKit | |
| 547.583 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N1CCN(C=2N=C(N)C=3C=C(OC)C(OC)=CC3N2)CC1)C4OC=5C=CC=CC5OC4.O=S(=O)(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H25N5O5.CH4O3S/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;1-5(2,3)4/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26);1H3,(H,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=VJECBOKJABCYMF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Doxazosin mesylate | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 167.37 Ų | RDKit |
| 182.74 Ų | chempirical lib | |
| LogP | 1.0521700000000014 | RDKit |
| 1.0522 | RDKit | |
| Molar Refractivity | 137.671 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 547.173683888 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 547.59 g/mol. Edit any field — others recompute live.
