5,11-Dihydro-6H-pyrido(2,3-b)(1,4)benzodiazepin-6-one

HCID 70169

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Basic information

CAS: 885-70-1
Standard SMILES: O=C1Nc2cccnc2Nc2ccccc21
InChIKey: MIRBIZDDMSFTKY-UHFFFAOYSA-N
Molecular formula: C12H9N3O
Average molar mass: 211.22 g/mol
Monoisotopic mass: 211.07456191

Overview

metabolite of pirenzepine; structure given in first source

Names & identifiers

Preferred name: 5,11-Dihydro-6H-pyrido(2,3-b)(1,4)benzodiazepin-6-one
IUPAC: 5,11-dihydropyrido[2,3-b][1,4]benzodiazepin-6-one
English name: 5,11-Dihydropyrido[2,3-b][1,4]benzodiazepin-6-one
Molecular formula: C12H9N3O
Molecular weight: 211.22

Names & synonyms

885-70-15,11-Dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-oneLS 75LS-75DTXSID702370835,11-Dihydro-6H-pyrido(2,3-b)(1,4)benzodiazepin-6-oneRefChem:800070DTXCID70159574212-944-25,11-dihydropyrido[2,3-b][1,4]benzodiazepin-6-one5H-BENZO[E]PYRIDO[3,2-B][1,4]DIAZEPIN-6(11H)-ONEMFCD00190169

Show more names

Pirenzepine EP Impurity B11H-Pyrido[2,3-b][1,4]benzodiazepine-6(5H)-one1,5-Dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one,5,11-dihydro-6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one, 1,5-dihydro-

5,6-Dihydro-6-oxo-11H-pyrido[2,3-b][1,4]benzodiazepineCHEMBL307792STK5000865,6-Dihydro-6-oxo-11H-pyrido-[2,3-b][1,4]benzodiazepineEN300-23576711H-Pyrido[2,3-b][1,4]benzodiazepin-6(5H)-oneZ1509140757EINECS 212-944-2

Database identifiers

CAS: 885-70-1
PubChem CID: 70169
DTXSID: DTXSID70237083
ChEMBL: CHEMBL307792
EC Number: 212-944-2
Nikkaji: J195.183A

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 54 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 16
Formal charge: 0
Complexity: 281

Physicochemical properties

Melting point: 292 · 292-293℃
Boiling point: 336 ℃ · 336℃
Density: 1.275 · 1.275
Flash point: 157 ℃ · 157℃
storage temp.: Refrigerator, under inert atmosphere
solubility: DMSO (Slightly), Methanol (Slightly, Heated)
form: Solid
pka: 11.58 · 11.58±0.20(Predicted)
color: Light Beige to Beige
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 05-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/31708

Hazard Classes and CategoriesSkin Sens. 1 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H332-H335
REACH Registrations: Active
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications

Uses5,11-Dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one, can be used in the synthesis of fluorescent pirenzepine derivatives, used as potential bitopic ligands of the Human M1 Muscarinic receptor.