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| CAS No.: | 3697-42-5 |
|---|---|
| Name: | Chlorhexidine hydrochloride |
| Molecular Structure: | |
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|
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| Formula: | C22H30Cl2N10.2ClH |
| Molecular Weight: | 578.375 |
| Synonyms: | 2,4,11,13-Tetraazatetradecanediimidamide,N,N''-bis(4-chlorophenyl)-3,12-diimino-, dihydrochloride (9CI);Biguanide,1,1'-hexamethylenebis[5-(p-chlorophenyl)-, dihydrochloride (6CI,7CI,8CI);1,1'-Hexamethylenebis[5-(p-chlorophenyl)biguanide] dihydrochloride;Arlacide H;Chlorhexidine dihydrochloride; |
| EINECS: | 223-026-6 |
| Density: | 1.284[at 20℃] |
| Melting Point: | 111-116 °C |
| Boiling Point: | 699.3 °C at 760 mmHg |
| Flash Point: | 376.7 °C |
| Solubility: | water: 0.06 g/100 mL (20 °C ) |
| Appearance: | white crystalline solid |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 53-45-61-36-26 |
| PSA: | 167.58000 |
| LogP: | 7.88780 |
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- 3697-42-5
chlorhexidine dihydrochloride
| Conditions | Yield |
|---|---|
| With potassium hydroxide; bromine In methanol |
| Conditions | Yield |
|---|---|
| In methanol |
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Specification
The Chlorhexidine hydrochloride, with the CAS registry number 3697-42-5, is also known as 1,1'-Hexamethylenebis[5-(p-chlorophenyl)biguanide] dihydrochloride. It belongs to the product categories of Intermediates & Fine Chemicals; Pharmaceuticals; Isotope Labeled Compounds. Its EINECS number is 200-636-0. This chemical's molecular formula is C22H30Cl2N10.2ClH and molecular weight is 578.37. What's more, its systematic name is 2,2'-(1,6-Hexanediyl)bis(1-{amino[(4-chlorophenyl)amino]methylene}guanidine) dihydrochloride. Its classification codes are: (1)Anti-infective, topical; (2)Drug / Therapeutic Agent. This chemical is stable at common pressure and temperature, and it should be sealed and stored in a ventilated and dry place. Moreover, it should be protected from light. It is a bisbiguanide with bacteriostatic activity.
Physical properties of Chlorhexidine hydrochloride 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. 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. In case of accident or if you feel unwell, you should seek medical advice immediately (show the label where possible). It should be avoided exposure, and you need obtain special instructions before use. You must avoid releasing it to the environment, and you should refer to special instructions/safety data sheet.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc2ccc(NC(=N/C(=N/CCCCCC/N=C(/N=C(N)Nc1ccc(Cl)cc1)N)N)N)cc2.Cl.Cl
(2)Std. InChI: InChI=1S/C22H30Cl2N10.2ClH/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;;/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*1H
(3)Std. InChIKey: WJLVQTJZDCGNJN-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | subcutaneous | > 5gm/kg (5000mg/kg) | British Journal of Pharmacology and Chemotherapy. Vol. 9, Pg. 192, 1954. |