2,8,9-Trioxa-5-aza-1-borabicyclo[3.3.3]undecan

Bezeichnung:2,8,9-Trioxa-5-aza-1-borabicyclo[3.3.3]undecan

Englisch Name:Triethanolamine borate

CBNumberCB2200613

SummenformelC6H12BNO3

Molgewicht156.98

Synonyma

2,8,9-Trioxa-5-aza-1-borabicyclo[3.3.3]undecan

2,8,9-Trioxa-5-aza-1-borabicyclo[3.3.3]undecan physikalisch-chemischer Eigenschaften

Schmelzpunkt	235-237 °C(lit.)
Siedepunkt	149.6±39.0 °C(Predicted)
Dichte	1.13±0.1 g/cm3(Predicted)
storage temp.	Room Temperature, under inert atmosphere
Löslichkeit	slightly soluble in acetone, benzene
pka	6.40±0.20(Predicted)
Aggregatzustand	Powder
Farbe	white
Geruch (Odor)	odorless
BRN	774536
InChI	InChI=1S/C6H12BNO3/c1-4-9-7-10-5-2-8(1)3-6-11-7/h1-6H2
InChIKey	NKPKVNRBHXOADG-UHFFFAOYSA-N
SMILES	B12OCCN(CCO1)CCO2
CAS Datenbank	283-56-7

Sicherheit

Kennzeichnung gefährlicher	Xi
R-Sätze:	36/37/38
S-Sätze:	26-36/37
WGK Germany	3
RTECS-Nr.	YJ8968050
F	10-21
HS Code	29163990
Toxizität	LD ivn-mus: >100 mg/kg EJMCA5 13,207,78

Gefahreninformationscode (GHS)

R-Sätze Betriebsanweisung:
R36/37/38:Reizt die Augen, die Atmungsorgane und die Haut.
S-Sätze Betriebsanweisung:
S26:Bei Berührung mit den Augen sofort gründlich mit Wasser abspülen und Arzt konsultieren.
S36/37:Bei der Arbeit geeignete Schutzhandschuhe und Schutzkleidung tragen.
Chemische Eigenschaften
White to off-white solid
Verwenden
Triethanolamine Borate is an intermediate in the synthesis of Silatrane (S433000) which can be used as a reversible cholinesterase inhibitor. Silatrane and its derivatives can also be used as antitumor agents.
synthetische
triethanolamine borate synthesis: Adding trimethyl borate into the reaction bottle62.7g (0.6mol), 74.6g (0.5mol) of triethanolamine and 300g of toluene are slowly heated to reflux for 1 hour at room temperature, then distillate is distilled out under normal pressure (65-100°C) while reaction is carried out, sampling is carried out by GC detection, after the reaction is finished, reduced pressure concentration is carried out until no liquid distillation is carried out, acetonitrile is added for recrystallization, filtration and drying are carried out, 68g of white solid is obtained, HPLC (high performance liquid chromatography) is 98.8%, and the yield is 86.6%.
Allgemeine Beschreibung
Triethanolamine borate can be formed from the 1:1 aqueous solution of boric acid and triethanolamine. It is used as buffer.
Sicherheitsprofil
A poison by intravenous route.When heated to decomposition it emits toxic fumes of NOx.