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| CAS No.: | 18472-51-0 |
|---|---|
| Name: | Chlorhexidine digluconate |
| Molecular Structure: | |
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| Formula: | C34H54Cl2N10O14 |
| Molecular Weight: | 897.767 |
| Synonyms: | corsodyl;Chlorhexidine digluconate;chlorhexidine gigluconate;placout;septeal;abacil;chlorohexidine digluconate;hibidil;1,1'-Hexamethylenebis(5-[p-chlorophenyl]biguanide);1,1'-Hexamethylenebis[5-(4-chlorophenyl)biguanide] Digluconate;disteryl;1,6-Bis(N5-[p-chlorophenyl]-N1-biguanido)hexane;Chlorhexidin Bigluconate;Chlorhexamed;orahexal;1,1‘-Hexamethylenebis(5-[p-chlorophenyl]biguanide);unisept; |
| EINECS: | 242-354-0 |
| Density: | 1.06 g/mL at 25 °C(lit.) |
| Melting Point: | 134 °C |
| Boiling Point: | 699.3 °C at 760 mmHg |
| Flash Point: | 376.7 °C |
| Solubility: | 750g/L at 20℃ |
| Appearance: | An almost colourless or pale - yellowish liquid, miscible with water, |
| Hazard Symbols: | N |
| Risk Codes: | 50/53 |
| Safety: | 61 |
| PSA: | 444.48000 |
| LogP: | -0.70240 |
| Conditions | Yield |
|---|---|
| Stage #1: triclosan With sodium hydroxide In water Heating; Stage #2: chlorhexidine digluconate In water Product distribution / selectivity; |
chlorhexidine digluconate
| Conditions | Yield |
|---|---|
| With Sodium tripolyphosphate In water at 20℃; |
chlorhexidine digluconate
| Conditions | Yield |
|---|---|
| With sodium pyrophosphate In water at 20℃; |
chlorhexidine digluconate
| Conditions | Yield |
|---|---|
| With calcium(II) nitrate tetrahydrate In water at 20℃; |
chlorhexidine digluconate
| Conditions | Yield |
|---|---|
| With calcium carbonate In water at 20℃; |
chlorhexidine digluconate
| Conditions | Yield |
|---|---|
| With disodium hydrogenphosphate In water at 20℃; |
chlorhexidine digluconate
| Conditions | Yield |
|---|---|
| With sodium hexametaphosphate In water at 20℃; |
| Conditions | Yield |
|---|---|
| In water |
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It is reported in EPA TSCA Inventory.
The Chlorhexidine digluconate, with the CAS registry number 18472-51-0, is also known as 1,1'-Hexamethylenebis(5-[p-chlorophenyl]biguanide).It belongs to the product categories of Medicine and biological chemistry.Its EINECS number is 242-354-0. This chemical's molecular formula is C22H30Cl2N10.2(C6H12O7) and molecular weight is 897.56. What's more,Its systematic name is ,4,11,13-Tetraazatetradecanediimidamide,N,N''-bis(4-chlorophenyl)-3,12-diimino-,di-D-gluconate.
Physical properties about Acetophenone 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)Flash Point: 376.7 °C; (13)Enthalpy of Vaporization: 102.37 kJ/mol; (14)Boiling Point: 699.3 °C at 760 mmHg; (15)Vapour Pressure: 2.11E-19 mmHg at 25°C.
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@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO;
(2)Std. InChI:InChI=1S/C22H30Cl2N10.2C6H12O7/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*7-1-2(8)3(9)4(10)5(11)6(12)13/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*2-5,7-11H,1H2,(H,12,13)/t;2*2-,3-,4+,5-/m.11/s1;
(3)Std. InChIKey:YZIYKJHYYHPJIB-UUPCJSQJSA-N.
The toxicity data of Chlorhexidine digluconate as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 12900ug/kg (12.9mg/kg) | Drugs in Japan Vol. 6, Pg. 255, 1982. | |
| mouse | LD50 | oral | 1260mg/kg (1260mg/kg) | Drugs in Japan Vol. 6, Pg. 255, 1982. | |
| mouse | LD50 | subcutaneous | 1140mg/kg (1140mg/kg) | Drugs in Japan Vol. 6, Pg. 255, 1982. | |
| rat | LD50 | intravenous | 24200ug/kg (24.2mg/kg) | Drugs in Japan Vol. 6, Pg. 255, 1982. | |
| rat | LD50 | oral | 2gm/kg (2000mg/kg) | Drugs in Japan Vol. 6, Pg. 255, 1982. | |
| rat | LD50 | subcutaneous | 3320mg/kg (3320mg/kg) | Drugs in Japan Vol. 6, Pg. 255, 1982 |
