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Molecule
Terazosin Monohydrochloride Dihydrate
CAS: 70024-40-7 · C19H30ClN5O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 70024-40-7
- Molecular Formula
- C19H30ClN5O6
- Molecular Mass
- 459.93 g/mol
Identifiers
CAS Registry Number
70024-40-7
SMILES
COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)[nH]c(=N)c2cc1OC.Cl.O.O
InChI Key
NZMOFYDMGFQZLS-UHFFFAOYSA-N
InChI
InChI=1S/C19H25N5O4.ClH.2H2O/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14;;;/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22);1H;2*1H2
Names and Synonyms
- Terazosin Monohydrochloride Dihydrate Common Name
- Methanone, [4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl](tetrahydro-2-furanyl)-, hydrochloride, hydrate (1:1:2) Synonym
- Piperazine, 1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-[(tetrahydro-2-furanyl)carbonyl]-, monohydrochloride, dihydrate Synonym
- Terazosin monohydrochloride dihydrate Synonym
- Terazosin hydrochloride dihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 271-274 °C | CAS Common Chemistry |
| Molecular Mass | 459.93 g/mol | CAS Common Chemistry |
| 459.9310000000002 g/mol | RDKit | |
| 459.931 g/mol | RDKit | |
| 459.928 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(N1CCN(C=2N=C(N)C=3C=C(OC)C(OC)=CC3N2)CC1)C4OCCC4.O | CAS Common Chemistry |
| InChI | InChI=1S/C19H25N5O4.ClH.2H2O/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14;;;/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22);1H;2*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NZMOFYDMGFQZLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Terazosin monohydrochloride dihydrate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 166.76999999999998 Ų | RDKit |
| 166.77 Ų | RDKit | |
| LogP | -0.3404299999999998 | RDKit |
| -0.3404 | RDKit | |
| Molar Refractivity | 117.29500000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5263 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 459.18846135999996 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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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 = 459.93 g/mol. Edit any field — others recompute live.
