Spiperon

Spiropitan · r5147 · Spiperon · SPIPERONE · Luopenglong · SPIROPERIDOL · Spiperone-d5 · SpiperoneHCl

Identifikatoren & physikalische Daten

CAS No.	749-02-0
Summenformel	C23H26FN3O2
Durchschnittliche Molmasse	395,5 g/mol
Monoisotopische Masse	395,20090529 g/mol
SMILES	O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1
InChIKey	DKGZKTPJOSAWFA-UHFFFAOYSA-N
PubChem CID	5265
ChEMBL	CHEMBL267930
ChEBI	CHEBI:9233
EC No.	212-024-0
DTXSID	DTXSID5045205
Lokaler Name	Spiperon

XLogP	3
Polarare Oberfläche (TPSA)	52,7
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	5
Frei drehbare Bindungen	6
Schwere Atome	29
Formalladung	0
Komplexität	577
Löslichkeit	50.1 [ug/mL] (The mean of the results at pH 7.4)H2O: slightly soluble0.2mg/mL32mg/L(22 ºC)
Collision Cross Section	193.8 Å² [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]199.03 Å² [M+Na]+ [CCS Type: TW
Schmelzpunkt	190-193.60C
Siedepunkt	630.6±55.0 °C(Predicted)
Dichte	1.1714 (estimate)
Lagerbedingungen	Store at RT
pKa (Säurekonstante)	pKa 8.31 (Uncertain)9.09 (Uncertain)
Aggregatzustand	solid
Farbe	light yellow
InChI	1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
InChIKey	DKGZKTPJOSAWFA-UHFFFAOYSA-N
SMILES	Fc1ccc(cc1)C(=O)CCCN2CCC3(CC2)N(CNC3=O)c4ccccc4

GHS-Einstufung	WarningH302 (98.5%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P264, P270, P280, P301+P317, P318, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 68 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 4 (98.5%)
Wassergefährdungsklasse (WGK)	3
RTECS-Nr.	XX8925000
R-Sätze (R)	22-63
Gefahrensymbole	Xn
Sicherheitshinweise (S)	36/37
Lagerklasse	11 - Combustible Solids
Gefahrenklasse	Acute Tox. 4 OralRepr. 2

Spiperone is an antipsychotic.