RO-05-2921

HCID 76175CAS 2898-08-0

Substructure search Find similar structures

Basic information

Standard SMILES: O=C1CN=C(c2ccccc2)c2ccccc2N1
InChIKey: IVUAAOBNUNMJQC-UHFFFAOYSA-N
Molecular formula: C15H12N2O
Average molar mass: 236.27 g/mol
Monoisotopic mass: 236.094963

Names & identifiers

Preferred name: RO-05-2921
IUPAC: 5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
English name: 1,3-Dihydro-5-phenyl-1,4-benzodiazepin-2-one
Molecular formula: C15H12N2O
Molecular weight: 236.27

Names & synonyms

2898-08-01,3-Dihydro-5-phenyl-2H-1,4-benzodiazepin-2-one2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-5-phenyl-Ro-05-29214JHQ7M3460EINECS 220-781-3NSC-656624DTXSID30183178RefChem:883676DTXCID40105669220-781-31,3-Dihydro-5-phenyl-1,4-benzodiazepin-2-one

Show more names

DeschlorodemethyldiazepamRo-5-2921RARECHEM EM WB 02565-(Phenyl)-1H-1,4-benzodiazepin-2(3H)-one5-(1-cyclohex-2-enyl)-1,4-benzodiazepin-2-one

5-Phenyl-1,3-dihydrobenzo[e][1,4]diazepin-2-one5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one5-Phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-oneMFCD002777795-Phenyl-1,3-dihydro-benzo[e][1,4]diazepin-2-oneCHEMBL134585-PHENYL-1H-BENZO[E][1,4]DIAZEPIN-2(3H)-ONE

Database identifiers

CAS: 2898-08-0
PubChem CID: 76175
DTXSID: DTXSID30183178
ChEMBL: CHEMBL13458
UNII: 4JHQ7M3460
EC Number: 220-781-3
Nikkaji: J306.823D

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 41.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 18
Formal charge: 0
Complexity: 344

Experimental & physicochemical properties

LogP2.18

Solubility27.2 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 170 · 170-180 °C
Boiling point: 424.4 · 424.4±45.0 °C(Predicted)
Density: 1.21 · 1.21±0.1 g/cm3(Predicted)
storage temp.: -15 °C · Store at -15°C
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
pka: 4.17 · pKa 4.17/12.49(2% aq. EtOH,t =25) (Uncertain)
color: White to Pale Yellow
CAS DataBase Reference: 2898 · 2898-08-0(CAS DataBase Reference)
FDA UNII: 4 JHQ7M3460 · 4JHQ7M3460
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362
HS Code: 29339900 · 29339900

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (33.3%)

Safety data

hs_code: 29339900
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362

Chemistry & industry

Applications

Uses1,3-Dihydro-5-phenyl-1,4-benzodiazepin-2-one may be used as a G-protein-coupled receptor antagonist, enzyme inhibitor and an anticancer agent.