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Molecule
10H-Thieno[2,3-B][1,5]Benzodiazepin-4-Amine, 2-Methyl-, Hydrochloride (1:1)
CAS: 138564-60-0 · C12H12ClN3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 138564-60-0
- Molecular Formula
- C12H12ClN3S
- Molecular Mass
- 265.77 g/mol
Identifiers
CAS Registry Number
138564-60-0
SMILES
Cc1cc2c(s1)Nc1ccccc1N=C2N.Cl
InChI Key
FDWMAKNNNPSUTL-UHFFFAOYSA-N
InChI
InChI=1S/C12H11N3S.ClH/c1-7-6-8-11(13)14-9-4-2-3-5-10(9)15-12(8)16-7;/h2-6,15H,1H3,(H2,13,14);1H
Names and Synonyms
- 10H-Thieno[2,3-B][1,5]Benzodiazepin-4-Amine, 2-Methyl-, Hydrochloride (1:1) Synonym
- 10H-Thieno[2,3-b][1,5]benzodiazepin-4-amine, 2-methyl-, hydrochloride (1:1) Synonym
- 10H-Thieno[2,3-b][1,5]benzodiazepin-4-amine, 2-methyl-, monohydrochloride Synonym
- 4-Amino-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine monohydrochloride Synonym
- 4-Amino-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine hydrochloride Synonym
- Olanzamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.77 g/mol | CAS Common Chemistry |
| 265.769 g/mol | RDKit | |
| 265.759 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N1=C(N)C=2C=C(SC2NC=3C=CC=CC13)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H11N3S.ClH/c1-7-6-8-11(13)14-9-4-2-3-5-10(9)15-12(8)16-7;/h2-6,15H,1H3,(H2,13,14);1H | CAS Common Chemistry |
| InChI Key | InChIKey=FDWMAKNNNPSUTL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >250 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 10H-Thieno[2,3-b][1,5]benzodiazepin-4-amine, 2-methyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.41 Ų | RDKit |
| LogP | 3.5723200000000017 | RDKit |
| 3.5723 | RDKit | |
| Molar Refractivity | 76.4131 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 265.044046064 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 265.77 g/mol. Edit any field — others recompute live.
