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Arotinolol Hydrochloride
CAS: 68377-91-3 | C15H22ClN3O2S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68377-91-3
Molecular Formula:
C15H22ClN3O2S3
Molecular Mass:
408.01 g/mol
Names and Synonyms:
Arotinolol Hydrochloride
2-Thiophenecarboxamide, 5-[2-[[3-[(1,1-dimethylethyl)amino]-2-hydroxypropyl]thio]-4-thiazolyl]-, hydrochloride (1:1)
2-Thiophenecarboxamide, 5-[2-[[3-[(1,1-dimethylethyl)amino]-2-hydroxypropyl]thio]-4-thiazolyl]-, monohydrochloride, (±)-
2-Thiophenecarboxamide, 5-[2-[[3-[(1,1-dimethylethyl)amino]-2-hydroxypropyl]thio]-4-thiazolyl]-, monohydrochloride
S 596
Arotinolol hydrochloride
ARL
Almarl
Identifiers:
SMILES:
CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1.Cl
InChI:
InChI=1S/C15H21N3O2S3.ClH/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20;/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20);1H
Key Properties
Melting Point
234-235.5 °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 |
|---|
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 | 408.01 g/mol | CAS Common Chemistry |
| 408.01400000000007 g/mol | RDKit | |
| 407.05626762400004 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(N)C=1SC(=CC1)C=2N=C(SC2)SCC(O)CNC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H21N3O2S3.ClH/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20;/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20);1H | CAS Common Chemistry |
| InChI Key | InChIKey=XXDAXBZYUXLDRD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 234-235.5 °C | CAS Common Chemistry |
| Name | Arotinolol hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 88.24000000000001 Ų | RDKit |
| LogP | 3.233400000000001 | RDKit |
| Molar Refractivity | 105.67940000000002 | RDKit |
