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Pirenzepine Hydrochloride
CAS: 29868-97-1 | C19H23Cl2N5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29868-97-1
Molecular Formula:
C19H23Cl2N5O2
Molecular Mass:
424.33 g/mol
Names and Synonyms:
Pirenzepine Hydrochloride
6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one, 5,11-dihydro-11-[2-(4-methyl-1-piperazinyl)acetyl]-, hydrochloride (1:2)
6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one, 5,11-dihydro-11-[(4-methyl-1-piperazinyl)acetyl]-, dihydrochloride
5,11-Dihydro-11-[(4-methyl-1-piperazinyl)acetyl]-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one dihydrochloride
LS 519Cl2
Gastrozepin
L-S 519
Pirenzepine hydrochloride
Pirenzepine dihydrochloride
Gastricur
Duogastral
LS 59Cl2
Maghen
Renzepin
Ulcuforton
Gasteril
Tabe
Ulcosan
Durapirenz
Leblon
Identifiers:
SMILES:
CN1CCN(CC(=O)N2c3ccccc3C(O)=Nc3cccnc32)CC1.Cl.Cl
InChI:
InChI=1S/C19H21N5O2.2ClH/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24;;/h2-8H,9-13H2,1H3,(H,21,26);2*1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 424.33 g/mol | CAS Common Chemistry |
| 424.33200000000016 g/mol | RDKit | |
| 423.12288033600004 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1NC2=CC=CN=C2N(C(=O)CN3CCN(C)CC3)C=4C=CC=CC14 | CAS Common Chemistry |
| InChI | InChI=1S/C19H21N5O2.2ClH/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24;;/h2-8H,9-13H2,1H3,(H,21,26);2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=FFNMBRCFFADNAO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pirenzepine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.27 Ų | RDKit |
| LogP | 2.787000000000001 | RDKit |
| Molar Refractivity | 115.08380000000002 | RDKit |
