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Molecule
Chlordiazepoxide Hydrochloride
CAS: 438-41-5 · C16H15Cl2N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 438-41-5
- Molecular Formula
- C16H15Cl2N3O
- Molecular Mass
- 336.22 g/mol
Identifiers
CAS Registry Number
438-41-5
SMILES
CN=C1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1.Cl
InChI Key
DMLFJMQTNDSRFU-UHFFFAOYSA-N
InChI
InChI=1S/C16H14ClN3O.ClH/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15;/h2-9H,10H2,1H3,(H,18,19);1H
Names and Synonyms
- Chlordiazepoxide Hydrochloride Synonym
- Sigma C 2517 Synonym
- 3H-1,4-Benzodiazepin-2-amine, 7-chloro-N-methyl-5-phenyl-, 4-oxide, hydrochloride (1:1) Synonym
- 3H-1,4-Benzodiazepine, 7-chloro-2-(methylamino)-5-phenyl-, 4-oxide, monohydrochloride Synonym
- 3H-1,4-Benzodiazepin-2-amine, 7-chloro-N-methyl-5-phenyl-, 4-oxide, monohydrochloride Synonym
- Ro 5-0690 Synonym
- Chlordiazepoxide hydrochloride Synonym
- 7-Chloro-2-(methylamino)-5-phenyl-3H-1,4-benzodiazepine-4-oxide hydrochloride Synonym
- Librium hydrochloride Synonym
- Methaminodiazepoxide hydrochloride Synonym
- Chlordiazepoxide monohydrochloride Synonym
- Librium Synonym
- Contol Synonym
- Chlorodiazepoxide hydrochloride Synonym
- Disarim Synonym
- Viansin Synonym
- Equibral Synonym
- Psicoterina Synonym
- Labican Synonym
- Cebrum Synonym
- SK-Lygen Synonym
- Corax Synonym
- A-Poxide Synonym
- Seren Vita Synonym
- Ansiacal Synonym
- NSC 115748 Synonym
- OCM Synonym
- Reliberan Synonym
- Psichial Synonym
- Benzodiapin Synonym
- Lentotran Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 336.22 g/mol | CAS Common Chemistry |
| 336.22200000000004 g/mol | RDKit | |
| 336.222 g/mol | RDKit | |
| 336.216 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=N1=C(C=2C=CC=CC2)C=3C=C(Cl)C=CC3N=C(NC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14ClN3O.ClH/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15;/h2-9H,10H2,1H3,(H,18,19);1H | CAS Common Chemistry |
| InChI Key | InChIKey=DMLFJMQTNDSRFU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 213 °C | CAS Common Chemistry |
| Name | Chlordiazepoxide hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.46 Ų | RDKit |
| 45.62 Ų | chempirical lib | |
| LogP | 3.563300000000002 | RDKit |
| 3.5633 | RDKit | |
| Molar Refractivity | 93.82910000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 335.05921746000007 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 336.22 g/mol. Edit any field — others recompute live.
