chempirical

Chlordiazepoxide hydrochloride

C16H15Cl2N3OCAS 438-41-5336.22 g/mol

Open in Covalent MOL file
NN+O−ClHNHCl
AmidineAryl halide

Properties

Molecular formula
C16H15Cl2N3O
Molar mass
336.22 g/mol
Exact mass
335.0592 Da
Melting point
213 °C
logP
3.56Crippen estimate
Polar surface area
50.5 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
438-41-5
SMILES
CN=C1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1.Cl
InChIKey
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

29 names · show all
  • 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
  • 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

Work with Chlordiazepoxide hydrochloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Chlordiazepoxide58-25-3Free base

Similar compounds

Demoxepam963-39-350 % similar 2-(Methylamino)-5-chlorobenzophenone1022-13-537 % similar 5-Chloroisatin17630-76-132 % similar 2,5-Dichlorobenzophenone16611-67-931 % similar 4'-Hydroxydesmethyldiazepam17270-12-131 % similar Estazolam29975-16-431 % similar Diazepam439-14-531 % similar Bupropion hydrochloride31677-93-731 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook