1,4-Bis(isopropylamino)anthrachinon

S.B36 · Blue A · CI 61551 · Oil Blue A · Oil Blue S · Oil Blue 36 · WAXOLINE BLUE · abcolblueapfw

Identifikatoren & physikalische Daten

CAS No.	14233-37-5
Summenformel	C20H22N2O2
Durchschnittliche Molmasse	322,4 g/mol
Monoisotopische Masse	322,16812794 g/mol
SMILES	CC(C)Nc1ccc(NC(C)C)c2c1C(=O)c1ccccc1C2=O
InChIKey	BLFZMXOCPASACY-UHFFFAOYSA-N
PubChem CID	61719
ChEMBL	CHEMBL3182568
EC No.	238-101-9
DTXSID	DTXSID2041250
Lokaler Name	1,4-Bis(isopropylamino)anthrachinon

XLogP	5,5
Polarare Oberfläche (TPSA)	58,2
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	4
Frei drehbare Bindungen	4
Schwere Atome	24
Formalladung	0
Komplexität	444
Collision Cross Section	179.4 Å² [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID2041250]
Schmelzpunkt	176-178 °C
Siedepunkt	540.6±50.0 °C(Predicted)
Dichte	1.165 g/cm3
Dampfdruck	0-0Pa at 20-25℃
Lagerbedingungen	2-8°C
Löslichkeit	toluene: 0.01g/10 mL, blue to very deep blue
Aggregatzustand	Solid:particulate/powder
pKa (Säurekonstante)	6.13±0.20(Predicted)
Hauptanwendungen	diagnostic assay manufacturinghematologyhistology
InChI	InChI=1S/C20H22N2O2/c1-11(2)21-15-9-10-16(22-12(3)4)18-17(15)19(23)13-7-5-6-8-14(13)20(18)24/h5-12,21-22H,1-4H3
InChIKey	BLFZMXOCPASACY-UHFFFAOYSA-N
SMILES	C1(NC(C)C)=C2C(C(=O)C3=C(C2=O)C=CC=C3)=C(NC(C)C)C=C1
LogP (Verteilungskoeffizient)	5.2 at 25℃ and pH6
CAS Datenbank	14233-37-5(CAS DataBase Reference)
EPA chemische Informationen	1,4-Bis(N-isopropylamino)anthraquinone (14233-37-5)

GHS-Einstufung	Not ClassifiedAggregated GHS information provided per 232 reports by companies from 8 notifications to the ECHA C&L Inventory.
Regulatorische Informationen	Chemical: 9,10-Anthracenedione, 1,4-bis[(1-methylethyl)amino]-Status: Active Update: 30-03-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/307869,10-Anthracenedione, 1,4-bis[(1-methylethyl)amino]-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories	Not Classified
Wassergefährdungsklasse (WGK)	3
TSCA-Inventar-Status	TSCA listed
Lagerklasse	11 - Combustible Solids

1,4-Dihydroxyanthracene-9,10-dione and Propan-2-amine(2 Moore) condensation.