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Hexetidine

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  • Name Hexetidine
  • EINECS205-513-5
  • CAS No. 141-94-6
  • Density0.874 g/cm3
  • PSA32.50000
  • LogP5.28780
  • SolubilityNot miscible or difficult to mix in water.
  • Melting Point25°C
  • FormulaC21H45N3
  • Boiling Point388.2°Cat760mmHg
  • Molecular Weight339.608
  • Flash Point175 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety26-36
  • Risk Codes36/38-36/37/38
  • Molecular Structure
    Molecular Structure of 141-94-6 (Hexetidine)
  • Hazard Symbols
  • Synonyms

Hexetidine Synthetic route

56672-87-8

1,3-bis-(2-ethyl-hexyl)-5-methyl-5-nitro-hexahydro-pyrimidine

141-94-6

hexetidine

Conditions
ConditionsYield
With methanol; nickel at 100℃; under 51485.6 Torr; Hydrogenation;
141-94-6

hexetidine

69-72-7

salicylic acid

1220976-09-9

hexetidinium salicylate

Conditions
ConditionsYield
In acetone at 20℃; for 2h;99%
50-00-0

formaldehyd

141-94-6

hexetidine

5980-31-4

Hexedin

Conditions
ConditionsYield
In methanol for 16h; Heating;92%
141-94-6

hexetidine

3687-16-9

triamin

Conditions
ConditionsYield
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;
141-94-6

hexetidine

5980-31-4

Hexedin

Conditions
ConditionsYield
In water Kinetics; Mechanism; buffer pH > 5.5; investigation of equilibrium and order of react. at var. temp. - stability optimum;

Hexetidine 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.

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