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| CAS No.: | 141-94-6 |
|---|---|
| Name: | Hexetidine |
| Molecular Structure: | |
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| Formula: | C21H45N3 |
| Molecular Weight: | 339.608 |
| Synonyms: | Pyrimidine,5-amino-1,3-bis(2-ethylhexyl)hexahydro-5-methyl- (6CI,7CI,8CI);1,3-Bis(b-ethylhexyl)-5-methyl-5-aminohexahydropyrimidine;5-Amino-1,3-bis(2-ethylhexyl)-5-methylhexahydropyrimidine;5-Amino-1,3-bis(2-ethylhexyl)hexahydro-5-methylpyrimidine;5-Amino-1,3-bis(b-ethylhexyl)-5-methylhexahydropyrimidine;5-Amino-1,3-di(b-ethylhexyl)hexahydro-5-methylpyrimidine;Elsix;Glypesin;Hexigel;Hexocil;Hexoral;Hextril;NSC 17764;Oraldene;Steri/Sol;Sterilate;Sterisil;Triocil;Triscol;5-Pyrimidinamine,1,3-bis(2-ethylhexyl)hexahydro-5-methyl-; |
| EINECS: | 205-513-5 |
| Density: | 0.874 g/cm3 |
| Melting Point: | 25°C |
| Boiling Point: | 388.2°Cat760mmHg |
| Flash Point: | 175 °C |
| Solubility: | Not miscible or difficult to mix in water. |
| Hazard Symbols: |
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| Risk Codes: | 36/38-36/37/38 |
| Safety: | 26-36 |
| PSA: | 32.50000 |
| LogP: | 5.28780 |
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1,3-bis-(2-ethyl-hexyl)-5-methyl-5-nitro-hexahydro-pyrimidine
- 141-94-6
hexetidine
| Conditions | Yield |
|---|---|
| With methanol; nickel at 100℃; under 51485.6 Torr; Hydrogenation; |
| Conditions | Yield |
|---|---|
| In acetone at 20℃; for 2h; | 99% |
| Conditions | Yield |
|---|---|
| In methanol for 16h; Heating; | 92% |
| Conditions | Yield |
|---|---|
| With sulfuric acid for 2h; Ambient temperature; | 21% |
| In water Kinetics; Mechanism; buffer pH < 5.5; investigation of equilibrium and order of react. at var. temp. - stability optimum; |
| Conditions | Yield |
|---|---|
| In water Kinetics; Mechanism; buffer pH > 5.5; investigation of equilibrium and order of react. at var. temp. - stability optimum; |
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Specification
The Hexetidine, with the CAS registry number 141-94-6, is also known as 5-Amino-1,3-bis(2-ethylhexyl)hexahydro-5 methylpyrimidine. It belongs to the product categories of Intermediates & Fine Chemicals;Pharmaceuticals.Its EINECS number is 205-513-5.This chemical's molecular formula is C21H45N3 and molecular weight is 339.60. What's more,Its systematic name is Hexetidine. It is a bactericidal and fungicidal antiseptic. It is used as a 0.1% mouthwash for local infections and oral hygiene.The Hexetidine is a viscous oil, Soluble in water, ethyl ether, methanol and benzene and other organic solvents. It is used in the treatment of trichomoniasis, read aureus infection and mixed bacteria vaginitis, pharyngitis, tonsillitis, bad breath, also can be used for animal fungal and bacterial infections of the skin.
Physical properties about Hexetidine are:
(1)ACD/LogP: 8.01; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.05; (4)ACD/LogD (pH 7.4): 6.44; (5)ACD/BCF (pH 5.5): 794.89; (6)ACD/BCF (pH 7.4): 19421.19; (7)ACD/KOC (pH 5.5): 598.53; (8)ACD/KOC (pH 7.4): 14623.55; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 13; (12)Index of Refraction: 1.467; (13)Molar Refractivity: 107.911 cm3; (14)Molar Volume: 388.552 cm3; (15)Surface Tension: 30.9379997253418 dyne/cm; (16)Density: 0.874 g/cm3; (17)Flash Point: 174.967 °C; (18)Enthalpy of Vaporization: 63.74 kJ/mol; (19)Boiling Point: 388.228 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
Safety Information of Hexetidine:
The Hexetidine is irritating to eyes, respiratory system and skin.When you use it ,wear suitable protective clothing.In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES:N1(CC(N)(CN(CC(CCCC)CC)C1)C)CC(CC)CCCC;
(2)Std. InChI:InChI=1S/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3;
(3)Std. InChIKey:DTOUUUZOYKYHEP-UHFFFAOYSA-N.