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Alosetron Hydrochloride
CAS: 122852-69-1 | C17H19ClN4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122852-69-1
Molecular Formula:
C17H19ClN4O
Molecular Mass:
330.82 g/mol
Names and Synonyms:
Alosetron Hydrochloride
1H-Pyrido[4,3-b]indol-1-one, 2,3,4,5-tetrahydro-5-methyl-2-[(4-methyl-1H-imidazol-5-yl)methyl]-, hydrochloride (1:1)
1H-Pyrido[4,3-b]indol-1-one, 2,3,4,5-tetrahydro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-, monohydrochloride
Alosetron hydrochloride
GR 68755C
Identifiers:
SMILES:
Cc1nc[nH]c1CN1CCc2c(c3ccccc3n2C)C1=O.Cl
InChI:
InChI=1S/C17H18N4O.ClH/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2;/h3-6,10H,7-9H2,1-2H3,(H,18,19);1H
Key Properties
Melting Point
288-291 °C
CAS Common Chemistry
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 |
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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 | 330.82 g/mol | CAS Common Chemistry |
| 330.819 g/mol | RDKit | |
| 330.124738908 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1C=2C=3C=CC=CC3N(C2CCN1CC=4NC=NC4C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H18N4O.ClH/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2;/h3-6,10H,7-9H2,1-2H3,(H,18,19);1H | CAS Common Chemistry |
| InChI Key | InChIKey=FNYQZOVOVDSGJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 288-291 °C | CAS Common Chemistry |
| Name | Alosetron hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 53.92 Ų | RDKit |
| LogP | 2.8301200000000013 | RDKit |
| Molar Refractivity | 91.93620000000003 | RDKit |
