chempirical

Chlordiazepoxide

C16H14ClN3OCAS 58-25-3299.76 g/mol

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

Properties

Molecular formula
C16H14ClN3O
Molar mass
299.76 g/mol
Exact mass
299.0825 Da
Melting point
236–236.5 °C
logP
3.14Crippen 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
58-25-3
SMILES
CN=C1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1
InChIKey
ANTSCNMPPGJYLG-UHFFFAOYSA-N
InChI
InChI=1S/C16H14ClN3O/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)

Weigh it out

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

Names and synonyms

34 names · show all
  • 3H-1,4-Benzodiazepin-2-amine, 7-chloro-N-methyl-5-phenyl-, 4-oxide
  • 3H-1,4-Benzodiazepine, 7-chloro-2-(methylamino)-5-phenyl-, 4-oxide
  • CDO
  • Chlorodiazepoxide
  • 7-Chloro-2-(methylamino)-5-phenyl-3H-1,4-benzodiazepine 4-oxide
  • Clopoxide
  • Librinin
  • Methaminodiazepoxide
  • Elenium
  • Napoton
  • Psicosan
  • Kalmocaps
  • Eden
  • Mesural
  • Mildmen
  • Decacil
  • Viopsicol
  • Ifibrium
  • Radepur
  • Chlozepid
  • Control
  • Balance
  • Chlordiazepoxid
  • Balance (pharmaceutical)
  • Multum
  • Risolid
  • Libritabs
  • Helogaphen
  • Silibrin
  • Menrium
  • Tropium
  • Librelease
  • Abboxide
  • 7-Chloro-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-yl-amine 4-oxide

Work with Chlordiazepoxide

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.

Chlordiazepoxide hydrochloride438-41-5Salt

Similar compounds

Demoxepam963-39-353 % similar 2-(Methylamino)-5-chlorobenzophenone1022-13-539 % similar 5-Chloroisatin17630-76-133 % similar 2,5-Dichlorobenzophenone16611-67-933 % similar 4'-Hydroxydesmethyldiazepam17270-12-132 % similar Estazolam29975-16-432 % similar Diazepam439-14-532 % similar 7-Chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepine-2-thione4547-02-832 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook