Minaprin

minaprine · TS-370 · Cantor · minaprin · Minaprina · Minaprinum · Minaprin diHCl · Minaprine 2HCl

Identifikatoren & physikalische Daten

CAS No.	25905-77-5
Summenformel	C17H22N4O
Durchschnittliche Molmasse	298,4 g/mol
Monoisotopische Masse	298,17936134 g/mol
SMILES	Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
InChIKey	LDMWSLGGVTVJPG-UHFFFAOYSA-N
PubChem CID	4199
ChEMBL	CHEMBL278819
ChEBI	CHEBI:51038
EC No.	247-329-8
DTXSID	DTXSID5048477
Lokaler Name	Minaprin

XLogP	2
Polarare Oberfläche (TPSA)	50,3
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	5
Frei drehbare Bindungen	5
Schwere Atome	22
Formalladung	0
Komplexität	316
Arzneimittel	Pharmaceuticals -> Listed in ZINC15
LogP (Verteilungskoeffizient)	22.03
Löslichkeit	7.01e-02 g/LDMSO : ≥ 35 mg/mL (117.30 mM)
Schmelzpunkt	122 °C122°
Physical Description	Solid
Collision Cross Section	172.37 Å² [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]
Siedepunkt	531.2±50.0 °C(Predicted)
Dichte	1.156±0.06 g/cm3(Predicted)
Lagerbedingungen	Store at -20°C
pKa (Säurekonstante)	6.80±0.10(Predicted)
Hauptanwendungen	forensics and toxicologypharmaceutical (small molecule)
InChI	1S/C17H22N4O.2ClH/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)2*1H
InChIKey	GNUCGROXDZMCJI-UHFFFAOYSA-N
SMILES	Cl.Cl.Cc1cc(nnc1NCCN2CCOCC2)-c3ccccc3

GHS-Einstufung	WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard Classes and Categories	Acute Tox. 4 (100%)
Wassergefährdungsklasse (WGK)	3
RTECS-Nr.	QE3477830
R-Sätze (R)	22
Gefahrensymbole	Xn
Sicherheitshinweise (S)	36
Lagerklasse	11 - Combustible Solids
Gefahrenklasse	Acute Tox. 4 Oral

muscle relaxant (skeletal)