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Molecule
Alfuzosin
CAS: 81403-80-7 · C19H27N5O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 81403-80-7
- Molecular Formula
- C19H27N5O4
- Molecular Mass
- 389.46 g/mol
Identifiers
CAS Registry Number
81403-80-7
SMILES
COc1cc2nc(N(C)CCCN=C(O)C3CCCO3)[nH]c(=N)c2cc1OC
InChI Key
WNMJYKCGWZFFKR-UHFFFAOYSA-N
InChI
InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23)
Names and Synonyms
- Alfuzosin Synonym
- 2-Furancarboxamide, N-[3-[(4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino]propyl]tetrahydro- Synonym
- N-[3-[(4-Amino-6,7-dimethoxy-2-quinazolinyl)methylamino]propyl]tetrahydro-2-furancarboxamide Synonym
- Alfuzosin Synonym
- SL 77499 Synonym
- N-[3-[N-(4-Amino-6,7-dimethoxyquinazolin-2-yl)-N-(methyl)amino]propyl]tetrahydrofuran-2-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 389.46 g/mol | CAS Common Chemistry |
| 389.45600000000013 g/mol | RDKit | |
| 389.456 g/mol | RDKit | |
| Canonical SMILES | O=C(NCCCN(C=1N=C(N)C=2C=C(OC)C(OC)=CC2N1)C)C3OCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=WNMJYKCGWZFFKR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178-180 °C | CAS Common Chemistry |
| Name | Alfuzosin | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 116.05 Ų | RDKit |
| LogP | 2.02137 | RDKit |
| 2.0214 | RDKit | |
| 2.0 | chempirical lib | |
| Molar Refractivity | 106.84420000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5263 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 389.20630434400005 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
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.
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MW = 389.46 g/mol. Edit any field — others recompute live.
