N-Desmethylclozapine

C17H17ClN4CAS 6104-71-8312.80 g/mol

Open in Covalent MOL file
ClNNNHHN
AmidineAryl halideSecondary amine

Properties

Molecular formula
C17H17ClN4
Molar mass
312.80 g/mol
Exact mass
312.1142 Da
pKa
8.9
logP
3.38Crippen estimate
Polar surface area
39.7 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
6104-71-8
SMILES
Clc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2
InChIKey
JNNOSTQEZICQQP-UHFFFAOYSA-N
InChI
InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2

Weigh it out

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Names and synonyms

7 names
  • 5H-Dibenzo[b,e][1,4]diazepine, 8-chloro-11-(1-piperazinyl)-
  • 8-Chloro-11-(1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepine
  • Desmethylclozapine
  • Norclozapine
  • N-Demethylclozapine
  • Demethylclozapine
  • ACP 104

Work with N-Desmethylclozapine

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

Similar compounds

Clozapine5786-21-079 % similar Clozapine N-oxide34233-69-769 % similar 8-Chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one50892-62-158 % similar Amoxapine14028-44-557 % similar Norquetiapine5747-48-848 % similar 11-Piperazinodibenzo[b,f][1,4]thiazepine dihydrochloride111974-74-445 % similar Lobenzarit63329-53-342 % similar 1-(2-Chloro-benzoyl)-piperazine13754-45-540 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook