1,3-Dihydro-5-phenyl-2H-1,4-benzodiazepin-2-on

RO-05-2921

HCID 76175CAS 2898-08-0

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Grundinformationen

Standard-SMILES: O=C1CN=C(c2ccccc2)c2ccccc2N1
InChIKey: IVUAAOBNUNMJQC-UHFFFAOYSA-N
Summenformel: C15H12N2O
Durchschnittliche Molmasse: 236,27 g/mol
Monoisotopische Masse: 236,094963

Namen und Bezeichner

Bevorzugter Name: RO-05-2921
IUPAC: 5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
Lokaler Name: 1,3-Dihydro-5-phenyl-2H-1,4-benzodiazepin-2-on
Englischer Name: 1,3-Dihydro-5-phenyl-1,4-benzodiazepin-2-one
Summenformel: C15H12N2O
Molmasse: 236.27

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 41,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 18
Formalladung: 0
Komplexität: 344

Experimentelle und physikochemische Eigenschaften

LogP2.18

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

Physikochemische Eigenschaften

Schmelzpunkt: 170 · 170-180 °C
Siedepunkt: 424.4 · 424.4±45.0 °C(Predicted)
Dichte: 1.21 · 1.21±0.1 g/cm3(Predicted)
storage temp.: -15 °C · Store at -15°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 4.17 · pKa 4.17/12.49(2% aq. EtOH,t =25) (Uncertain)
Farbe: White to Pale Yellow
CAS Datenbank: 2898 · 2898-08-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.