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Lorcaserin Hydrochloride
CAS: 846589-98-8 | C11H15Cl2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
846589-98-8
Molecular Formula:
C11H15Cl2N
Molecular Mass:
232.15 g/mol
Names and Synonyms:
Lorcaserin Hydrochloride
1H-3-Benzazepine, 8-chloro-2,3,4,5-tetrahydro-1-methyl-, hydrochloride (1:1), (1R)-
1H-3-Benzazepine, 8-chloro-2,3,4,5-tetrahydro-1-methyl-, hydrochloride, (1R)-
(R)-8-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrochloride
Lorcaserin hydrochloride
APD 356
(R)-8-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine hydrochloride
(R)-Lorcaserin hydrochloride
Identifiers:
SMILES:
C[C@H]1CNCCc2ccc(Cl)cc21.Cl
InChI:
InChI=1S/C11H14ClN.ClH/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9;/h2-3,6,8,13H,4-5,7H2,1H3;1H/t8-;/m0./s1
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 | 232.15 g/mol | CAS Common Chemistry |
| 232.154 g/mol | RDKit | |
| 231.05815484 g/mol | RDKit | |
| Canonical SMILES | Cl.ClC1=CC=C2C(=C1)C(C)CNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14ClN.ClH/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9;/h2-3,6,8,13H,4-5,7H2,1H3;1H/t8-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ITIHHRMYZPNGRC-QRPNPIFTSA-N | CAS Common Chemistry |
| Name | Lorcaserin hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 3.0110000000000015 | RDKit |
| Molar Refractivity | 63.68870000000003 | RDKit |
