CAS No.22573-93-9,ALEXIDINE DIHYDROCHLORIDE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	22573-93-9
Name:	ALEXIDINE DIHYDROCHLORIDE
Article Data:	3

Formula:	C₂₆H₅₆N₁₀
Molecular Weight:	508.798
Synonyms:	Biguanide,1,1'-hexamethylenebis[5-(2-ethylhexyl)- (8CI);1,6-Bis(2-ethylhexylbiguanido)hexane;Alexidine;Bisguadine;Bisguanidine;Compound 904;QR 711;Sterwin 904;Win21904;
EINECS:	245-096-7
Density:	1.1 g/cm³
Melting Point:	220-224
Boiling Point:	658.2 °C at 760 mmHg
Flash Point:	351.8 °C
Hazard Symbols:
Risk Codes:	36/37/38
Safety:	26-36
PSA:	167.58000
LogP:	8.60460

Synthetic route

: 15894-70-9
1,6-bis(N3-cyano-N1-guanidino)hexane

: 26392-49-4
2-ethyl-hexylamine hydrochloride

: 22573-93-9
alexidine

Conditions

Conditions	Yield
at 155℃; for 1h;	46%

: 104-75-6
2-Ethylhexylamine

: 15894-70-9
1,6-bis(N3-cyano-N1-guanidino)hexane

: 22573-93-9
alexidine

Conditions

Conditions	Yield
at 155℃;

: 6055-52-3
hexane-1,6-diamine dihydrochloride

: 22573-93-9
alexidine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: butan-1-ol / 8 h / Reflux 2: 1 h / 155 °C View Scheme

Total:36 Page 1 of 1 1

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Specification

The Alexidine dihydrochloride, with the CAS registry number 22573-93-9, has the systematic name of N'',N''''''-hexane-1,6-diylbis[N'''-(2-ethylhexyl)(imidodicarbonimidic diamide)]. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₂₆H₅₆N₁₀.

The characteristics of Alexidine dihydrochloride are as followings: (1)ACD/LogP: 6.52; (2)# of Rule of 5 Violations: 4; (3)ACD/LogD (pH 5.5): 3.51; (4)ACD/LogD (pH 7.4): 3.52; (5)ACD/BCF (pH 5.5): 52.45; (6)ACD/BCF (pH 7.4): 52.8; (7)ACD/KOC (pH 5.5): 82.98; (8)ACD/KOC (pH 7.4): 83.55; (9)#H bond acceptors: 10; (10)#H bond donors: 10; (11)#Freely Rotating Bonds: 19; (12)Polar Surface Area: 68.88 Å²; (13)Index of Refraction: 1.551; (14)Molar Refractivity: 147.62 cm³; (15)Molar Volume: 462.5 cm³; (16)Polarizability: 58.52×10^-24cm³; (17)Surface Tension: 41.7 dyne/cm; (18)Density: 1.1 g/cm³; (19)Flash Point: 351.8 °C; (20)Enthalpy of Vaporization: 96.89 kJ/mol; (21)Boiling Point: 658.2 °C at 760 mmHg; (22)Vapour Pressure: 3.38E-17 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N(=C(\N)NC(=N/CCCCCC/N=C(/N/C(=N/CC(CCCC)CC)N)N)/N)\CC(CC)CCCC
(2)InChI: InChI=1/C26H56N10/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36)
(3)InChIKey: LFVVNPBBFUSSHL-UHFFFAOYAY