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Molecule
Arotinolol Hydrochloride
CAS: 68377-91-3 · C15H22ClN3O2S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68377-91-3
- Molecular Formula
- C15H22ClN3O2S3
- Molecular Mass
- 408.01 g/mol
Identifiers
CAS Registry Number
68377-91-3
SMILES
CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1.Cl
InChI Key
XXDAXBZYUXLDRD-UHFFFAOYSA-N
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
Names and Synonyms
- Arotinolol Hydrochloride Common Name
- 2-Thiophenecarboxamide, 5-[2-[[3-[(1,1-dimethylethyl)amino]-2-hydroxypropyl]thio]-4-thiazolyl]-, hydrochloride (1:1) Synonym
- 2-Thiophenecarboxamide, 5-[2-[[3-[(1,1-dimethylethyl)amino]-2-hydroxypropyl]thio]-4-thiazolyl]-, monohydrochloride, (±)- Synonym
- 2-Thiophenecarboxamide, 5-[2-[[3-[(1,1-dimethylethyl)amino]-2-hydroxypropyl]thio]-4-thiazolyl]-, monohydrochloride Synonym
- S 596 Synonym
- Arotinolol hydrochloride Synonym
- ARL Synonym
- Almarl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 408.01 g/mol | CAS Common Chemistry |
| 408.01400000000007 g/mol | RDKit | |
| 408.014 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 |
| 88.24 Ų | RDKit | |
| LogP | 3.233400000000001 | RDKit |
| 3.2334 | RDKit | |
| 3.39 | chempirical lib | |
| Molar Refractivity | 105.67940000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| Exact Mass | 407.05626762400004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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.
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MW = 408.01 g/mol. Edit any field — others recompute live.
