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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
Names and Synonyms:
Chlordiazepoxide Hydrochloride
Sigma C 2517
3H-1,4-Benzodiazepin-2-amine, 7-chloro-N-methyl-5-phenyl-, 4-oxide, hydrochloride (1:1)
3H-1,4-Benzodiazepine, 7-chloro-2-(methylamino)-5-phenyl-, 4-oxide, monohydrochloride
3H-1,4-Benzodiazepin-2-amine, 7-chloro-N-methyl-5-phenyl-, 4-oxide, monohydrochloride
Ro 5-0690
Chlordiazepoxide hydrochloride
7-Chloro-2-(methylamino)-5-phenyl-3H-1,4-benzodiazepine-4-oxide hydrochloride
Librium hydrochloride
Methaminodiazepoxide hydrochloride
Chlordiazepoxide monohydrochloride
Librium
Contol
Chlorodiazepoxide hydrochloride
Disarim
Viansin
Equibral
Psicoterina
Labican
Cebrum
SK-Lygen
Corax
A-Poxide
Seren Vita
Ansiacal
NSC 115748
OCM
Reliberan
Psichial
Benzodiapin
Lentotran
Identifiers:
SMILES:
CN=C1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1.Cl
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
Key Properties
Melting Point
213 °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 | 336.22 g/mol | CAS Common Chemistry |
| 336.22200000000004 g/mol | RDKit | |
| 335.05921746000007 g/mol | RDKit | |
| 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 |
| LogP | 3.563300000000002 | RDKit |
| Molar Refractivity | 93.82910000000004 | RDKit |
