Irkutin supplier | CasNO.55543-68-5

Name
crezacin
EINECS
CAS No. 55543-68-5
Article Data3
CAS DataBase
Density
Solubility
Melting Point
Formula C₁₅H₂₅NO₆
Boiling Point 288.4 °C at 760 mmHg
Molecular Weight 315.367
Flash Point 115.7 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Acetic acid,(2-methylphenoxy)-,compd. with 2,2',2''-nitrilotris[ethanol] (1:1);Crezacin;Tris(2-hydroxyethyl)ammonium o-tolyloxyacetate;(2-Methylphenoxy)acetic acid compd. with 2,2,2-nitrilotris(ethanol) (1:1);
PSA 110.46000
LogP -0.27630

Irkutin Specification

The Irkutin, with the CAS registry number 55543-68-5, is also known as Acetic acid, (2-methylphenoxy)-, compd. with 2,2',2''-nitrilotris(ethanol) (1:1). This chemical's molecular formula is C₁₅H₂₅NO₆ and molecular weight is 315.36. What's more, its systematic name is (2-Methylphenoxy)acetic acid - 2,2',2''-nitrilotriethanol (1:1). Its classification codes are: Drug/Therapeutic Agent.

Physical properties of Irkutin are: (1)ACD/LogP: 1.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.46; (4)ACD/LogD (pH 7.4): -1.81; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.24; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å²; (13)Flash Point: 115.7 °C; (14)Enthalpy of Vaporization: 55.73 kJ/mol; (15)Boiling Point: 288.4 °C at 760 mmHg; (16)Vapour Pressure: 0.00109 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)COc1ccccc1C.OCCN(CCO)CCO
(2)InChI: InChI=1/C9H10O3.C6H15NO3/c1-7-4-2-3-5-8(7)12-6-9(10)11;8-4-1-7(2-5-9)3-6-10/h2-5H,6H2,1H3,(H,10,11);8-10H,1-6H2
(3)InChIKey: YUXPJMWDDQCARU-UHFFFAOYAZ

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intraperitoneal	2gm/kg (2000mg/kg)	German Offenlegungsschrift Patent Document. Vol. #2432393,
mouse	LD50	intravenous	1300mg/kg (1300mg/kg)	German Offenlegungsschrift Patent Document. Vol. #2432393,
mouse	LD50	oral	2600mg/kg (2600mg/kg)	German Offenlegungsschrift Patent Document. Vol. #2432393,
rabbit	LD50	intravenous	1250mg/kg (1250mg/kg)	German Offenlegungsschrift Patent Document. Vol. #2432393,
rat	LD50	oral	4500mg/kg (4500mg/kg)	German Offenlegungsschrift Patent Document. Vol. #2432393,

Product Name

crezacin

Irkutin Specification

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