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Oxybuprocaine hydrochloride Benzoic acid, 4-amino-3-butoxy-, 2-(diethylamino)ethyl ester, hydrochloride (1:1) 2-(Diethylamino)ethyl 4-amino-3-butoxybenzoate hydrochloride (1:1)
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Boiling point 446.9ºC at 760 mmHg
Melting point 158-162 ºC
Molecular formula C17H29ClN2O3
Molecular weight 344.877
Flash point 224.1ºC
Accurate mass 344.186676
PSA 64.79000
LogP 4.32950
Appearance properties white crystalline powder
Storage condition
Store in a cool, dry place away from light and sealed
stability
Stable at room temperature and pressure, 3-oxy-4-nitrobenzoic acid was esterified with ethanol to obtain ethyl ester, reaction with butyl bromide, to obtain butyl oxy-nitrobenzoic acid, caustic acid saponification, to produce 3-butoxy-4-nitrobenzoic acid. Then, it reacted with thionyl chloride to get acyl chloride intermediates, and then esterified with diethylaminoethyl alcohol to get 3-butoxy-4-nitrobenzoate diethylaminoethyl, which was reduced to salt to get butoxy-procaine hydrochloride.
Molecular structure
1. Molar refractive index: 89.72
2, molar volume (m3/mol) : 292.9
3. Isotropic volume (90.2K) : 738.5
4. Surface tension (dyne/cm) : 40.4
5. Polarization (10-24cm 3) : 35.56
Computational chemistry
1. Reference value for calculating hydrophobic parameters (XlogP) : None
2. Number of hydrogen bond donors :2
3. Number of hydrogen bond receptors :5
4. Number of rotatable bonds :11
5. Number of tautomers :3
6. Topological molecular polar surface area 64.8
7. Number of heavy atoms :23
8. Surface charge :0
9. Complexity :308
10. Number of isotope atoms :0
11. Determine the number of primary constitutive centers :0
12. Number of indeterminate atomic orthotropic centers :0
13. Determine the number of chemical bond constitutive centers :0
14. Number of uncertain bond constitutive centers :0
15. Number of covalent bond units :2
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