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Chlorhexidine acetate

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Name

Chlorhexidine acetate

EINECS 200-302-4
CAS No. 56-95-1 Density N/A
PSA 204.88000 LogP 6.37470
Solubility soluble in ethanol Melting Point 153-156oC
Formula C22H30Cl2N10.2C2H4O2 Boiling Point 699.3 °C at 760 mmHg
Molecular Weight 625.558 Flash Point 376.7 °C
Transport Information N/A Appearance A white or almost white microcrystalline powder
Safety 36/37-26 Risk Codes 22-43-36/37/38
Molecular Structure Molecular Structure of 56-95-1 (Chlorhexidine Diacetate) Hazard Symbols HarmfulXn,IrritantXi
Synonyms

Biguanide,1,1'-hexamethylenebis[5-(p-chlorophenyl)-, diacetate (6CI,7CI,8CI);1,6-Bis(p-chlorophenylbiguanido)hexane diacetate;Arlacide A;Bactigras;Chlorasept 2000;Chlorhexidine diacetate;Chlorzoin;Dosisepsine;EC 40;EC 40 (antibacterial);Hibitane diacetate;Chlorhexidine diacetate;NSC 526936;

 

Chlorhexidine acetate Synthetic route

56-95-1

chlorhexidine diacetate

chlorhexidine diampicillin

Conditions
ConditionsYield
In water; butan-1-ol at 20℃; for 48h;98%
56-95-1

chlorhexidine diacetate

chlorhexidine carbenicillin

Conditions
ConditionsYield
In water; butan-1-ol at 20℃; for 48h;93%
56-95-1

chlorhexidine diacetate

1173-88-2

Bristopen

chlorhexidine dioxacillin

Conditions
ConditionsYield
In water; butan-1-ol at 20℃; for 48h;85%
56-95-1

chlorhexidine diacetate

58-71-9

sodium cephalothin

chlorhexidine dicephalothin

Conditions
ConditionsYield
In water; butan-1-ol at 20℃; for 48h;83%
56-95-1

chlorhexidine diacetate

chlorhexidine dihydrate

Conditions
ConditionsYield
With potassium hydroxide In water at 50℃; pH=11; Product distribution / selectivity;
56-95-1

chlorhexidine diacetate

55-56-1

chlorhexidine

Conditions
ConditionsYield
With potassium hydroxide In water at 50℃; pH=11;

copper(II) choride dihydrate

64-17-5

ethanol

56-95-1

chlorhexidine diacetate

C22H30Cl6Cu2N10*2C2H6O

Conditions
ConditionsYield
at 34.84 - 39.84℃; for 3h;

Chlorhexidine acetate Specification

The Chlorhexidine acetate, with the CAS registry number 56-95-1, is also known as 1,6-Bis(N5-[p-chlorophenyl]-N1-biguanido)hexane. It belongs to the product category of Organics. Its EINECS number is 200-302-4. This chemical's molecular formula is C22H30Cl2N10.2C2H4O2 and molecular weight is 625.55. What's more, its systematic name is 2,2'-(1,6-Hexanediyl)bis(1-{(E)-amino[(4-chlorophenyl)amino]methylene}guanidine) acetate (1:2). Its classification codes are: (1)Drug / Therapeutic Agent; (2)Skin / Eye Irritant. This chemcial is a disinfectant and topical anti-infective agent used also as mouthwash to prevent oral plaque. It should be sealed and stored in a cool and dry place. Moreover, it should be protected from light.

Physical properties of Chlorhexidine acetate are: (1)ACD/LogP: 4.931; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 1.93; (4)ACD/LogD (pH 7.4): 1.93; (5)ACD/BCF (pH 5.5): 3.29; (6)ACD/BCF (pH 7.4): 3.30; (7)ACD/KOC (pH 5.5): 11.46; (8)ACD/KOC (pH 7.4): 11.47; (9)#H bond acceptors: 10; (10)#H bond donors: 10; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 68.88 Å2; (13)Flash Point: 376.7 °C; (14)Enthalpy of Vaporization: 102.37 kJ/mol; (15)Boiling Point: 699.3 °C at 760 mmHg; (16)Vapour Pressure: 2.11E-19 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. It is irritating to eyes, respiratory system and skin. It may cause sensitisation by skin contact. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc2ccc(N/C(=N/C(=N/CCCCCC/N=C(/N=C(\N)Nc1ccc(Cl)cc1)N)N)N)cc2.O=C(O)C.O=C(O)C
(2)Std. InChI: InChI=1S/C22H30Cl2N10.2C2H4O2/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*1-2(3)4/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*1H3,(H,3,4)
(3)Std. InChIKey: WDRFFJWBUDTUCA-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 38mg/kg (38mg/kg)   British Journal of Pharmacology and Chemotherapy. Vol. 9, Pg. 192, 1954.
mouse LD50 intravenous 25mg/kg (25mg/kg)   British Journal of Pharmacology and Chemotherapy. Vol. 9, Pg. 192, 1954.
mouse LD50 oral 2gm/kg (2000mg/kg)   British Journal of Pharmacology and Chemotherapy. Vol. 9, Pg. 192, 1954.
mouse LD50 subcutaneous 325mg/kg (325mg/kg)   British Journal of Pharmacology and Chemotherapy. Vol. 9, Pg. 192, 1954.

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