Oxatomid

Tinse · Truxa · tinset · r35443 · Dasten · Cobiona · Celtect · kw-4354

Identifikatoren & physikalische Daten

CAS No.	60607-34-3
Summenformel	C27H30N4O
Durchschnittliche Molmasse	426,6 g/mol
Monoisotopische Masse	426,24196158 g/mol
SMILES	O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey	BAINIUMDFURPJM-UHFFFAOYSA-N
PubChem CID	4615
ChEMBL	CHEMBL13828
ChEBI	CHEBI:31943
EC No.	262-320-9
DTXSID	DTXSID4045181
Lokaler Name	Oxatomid

XLogP	4,1
Polarare Oberfläche (TPSA)	38,8
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	7
Schwere Atome	32
Formalladung	0
Komplexität	574
Arzneimittel	Pharmaceuticals -> Listed in ZINC15
LogP (Verteilungskoeffizient)	2.73
Schmelzpunkt	153.60C
Siedepunkt	541.98°C (rough estimate)
Dichte	1.1239 (rough estimate)
Brechungsindex	1.6000 (estimate)
Lagerbedingungen	Refrigerator
Löslichkeit	DMSO: soluble
Aggregatzustand	White solid.
pKa (Säurekonstante)	12.20±0.30(Predicted)
Farbe	white
InChI	1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)
InChIKey	BAINIUMDFURPJM-UHFFFAOYSA-N
SMILES	O=C1Nc2ccccc2N1CCCN3CCN(CC3)C(c4ccccc4)c5ccccc5
CAS Datenbank	60607-34-3(CAS DataBase Reference)

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 46 reports by companies from 1 notifications to the ECHA C&L Inventory.
Weitere Sicherheitsinformationen	IMAP assessments - 2H-Benzimidazol-2-one, 1-[3-[4-(diphenylmethyl)-1-piperazinyl]propyl]-1,3-dihydro-: Environment tier I assessment
Hazard Classes and Categories	Acute Tox. 4 (100%)
Drug Induced Liver Injury	Drug-Induced Liver Injury Severity and Toxicity (DILIst)OxatomideDILI PositiveDOI:10.1016/j.drudis.2019.09.022
Wassergefährdungsklasse (WGK)	3
RTECS-Nr.	DE2276000
R-Sätze (R)	22-36/37/38
Toxizität	LD50 in guinea pigs, mice, rats (mg/kg): 320, >2560, >2560 orally23, 27, 30 i.v. (Richards)
Gefahrensymbole	Xn,Xi
Sicherheitshinweise (S)	26-36
Lagerklasse	11 - Combustible Solids
Gefahrenklasse	Acute Tox. 4 Oral