Back to Search
Molecule
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
Identifiers
CAS Registry Number
29868-97-1
SMILES
CN1CCN(CC(=O)N2c3ccccc3C(O)=Nc3cccnc32)CC1.Cl.Cl
InChI Key
FFNMBRCFFADNAO-UHFFFAOYSA-N
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
Names and Synonyms
- Pirenzepine Hydrochloride Synonym
- 6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one, 5,11-dihydro-11-[2-(4-methyl-1-piperazinyl)acetyl]-, hydrochloride (1:2) Synonym
- 6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one, 5,11-dihydro-11-[(4-methyl-1-piperazinyl)acetyl]-, dihydrochloride Synonym
- 5,11-Dihydro-11-[(4-methyl-1-piperazinyl)acetyl]-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one dihydrochloride Synonym
- LS 519Cl2 Synonym
- Gastrozepin Synonym
- L-S 519 Synonym
- Pirenzepine hydrochloride Synonym
- Pirenzepine dihydrochloride Synonym
- Gastricur Synonym
- Duogastral Synonym
- LS 59Cl2 Synonym
- Maghen Synonym
- Renzepin Synonym
- Ulcuforton Synonym
- Gasteril Synonym
- Tabe Synonym
- Ulcosan Synonym
- Durapirenz Synonym
- Leblon Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 424.33 g/mol | CAS Common Chemistry |
| 424.33200000000016 g/mol | RDKit | |
| 424.332 g/mol | RDKit | |
| 424.326 g/mol | chempirical lib | |
| 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 |
| 71.05 Ų | chempirical lib | |
| LogP | 2.787000000000001 | RDKit |
| 2.787 | RDKit | |
| Molar Refractivity | 115.08380000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3158 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 423.12288033600004 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 = 424.33 g/mol. Edit any field — others recompute live.
