CAS 1312445-63-8 Buparlisib Hydrochloride (HCID 66577015)

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Grundinformationen

CAS: 1312445-63-8
Standard-SMILES: Cl.Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: DGPLYAXBXJXEID-UHFFFAOYSA-N
Summenformel: C18H22ClF3N6O2
Durchschnittliche Molmasse: 446,9 g/mol
Monoisotopische Masse: 446,14448628

Namen und Bezeichner

Bevorzugter Name: Buparlisib Hydrochloride
IUPAC: 5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine;hydrochloride
Englischer Name: Buparlisib Hydrochloride
Summenformel: C18H22ClF3N6O2
Molmasse: 446.86

Namen und Synonyme

1312445-63-8Buparlisib hydrochlorideBuparlisib hydrochloride [USAN]BKM-120AAA194LK4P5K1DTXSID50156980BUPARLISIB HYDROCHLORIDE [JAN]BUPARLISIB HYDROCHLORIDE [WHO-DD]2-Pyridinamine, 5-(2,6-di-4-morpholinyl-4-pyrimidinyl)-4-(trifluoromethyl)-, hydrochloride (1:1)5-(2,6-Bis(morpholin-4-yl)pyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine monohydrochloride5-[2,6-Bis(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine monohydrochlorideRefChem:570493

Weitere Namen anzeigen

CS-2154BKM 120AAANVP-BKM120 HClBuparlisib HClBKM-120 (HCl salt)NVP-BKM120 HCl saltBKM120 hydrochlorideBKM-120 hydrochlorideBKM 120 hydrochlorideNVP-BKM120 (HYDROCHLORI

DTXCID0079471NVP-BKM120 HydrochlorideBuparlisib (Hydrochloride)NVP-BKM120 (Hydrochloride)BKM120-AAA5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine;hydrochlorideBKM120 (Hydrochloride); NVP-BKM120 (Hydrochloride)UNII-194LK4P5K1

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 89,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 11
Frei drehbare Bindungen: 3
Schwere Atome: 30
Formalladung: 0
Komplexität: 530

Physikochemische Eigenschaften

storage temp.: -20 °C · Store at -20°C
Löslichkeit: 44.7 mg/mL · ≥44.7 mg/mL in DMSO; ≥52.8 mg/mL in H2O with gentle warming; ≥96 mg/mL in EtOH with gentle warming
Aggregatzustand: solid
Farbe: White to yellow
InChI: InChI=1S/C18H21F3N6O2.ClH/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27;/h9-11H,1-8H2,(H2,22,23);1H
InChIKey: DGPLYAXBXJXEID-UHFFFAOYSA-N
SMILES: C(C1=CC(N)=NC=C1C1=NC(N2CCOCC2)=NC(N2CCOCC2)=C1)(F)(F)F.Cl

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]

P203, P260, P264, P270, P273, P280, P301+P316, P318, P319, P321, P330, P391, P405, 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.