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| CAS No.: | 56-95-1 |
|---|---|
| Name: | Chlorhexidine Diacetate |
| Molecular Structure: | |
|
|
|
| Formula: | C22H30Cl2N10.2C2H4O2 |
| Molecular Weight: | 625.558 |
| 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; |
| EINECS: | 200-302-4 |
| Melting Point: | 153-156oC |
| Boiling Point: | 699.3 °C at 760 mmHg |
| Flash Point: | 376.7 °C |
| Solubility: | soluble in ethanol |
| Appearance: | A white or almost white microcrystalline powder |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 22-43-36/37/38 |
| Safety: | 36/37-26 |
| PSA: | 204.88000 |
| LogP: | 6.37470 |
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- 56-95-1
chlorhexidine diacetate
- 69-52-3, 15497-42-4, 54579-43-0, 132437-57-1
ampicillin sodium salt
| Conditions | Yield |
|---|---|
| In water; butan-1-ol at 20℃; for 48h; | 98% |
- 56-95-1
chlorhexidine diacetate
- 4800-94-6, 27025-51-0, 32420-30-7, 36912-57-9, 83059-64-7, 83113-57-9
carbenicillin disodium salt
| Conditions | Yield |
|---|---|
| In water; butan-1-ol at 20℃; for 48h; | 93% |
| Conditions | Yield |
|---|---|
| In water; butan-1-ol at 20℃; for 48h; | 85% |
| Conditions | Yield |
|---|---|
| In water; butan-1-ol at 20℃; for 48h; | 83% |
- 56-95-1
chlorhexidine diacetate
| Conditions | Yield |
|---|---|
| With potassium hydroxide In water at 50℃; pH=11; Product distribution / selectivity; |
| Conditions | Yield |
|---|---|
| With potassium hydroxide In water at 50℃; pH=11; |
| Conditions | Yield |
|---|---|
| at 34.84 - 39.84℃; for 3h; |
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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. |