Scopolamine butyrate
Structural formula
| Business number | 03XV |
|---|---|
| Molecular formula | C21H30BrNO4 |
| Molecular weight | 440.37 |
| label |
hyoscyamine hydrobromide, antispasmodic spirit, Scopolamine bromide, (-)-N-Butylscopolamine bromide |
Numbering system
CAS number:149-64-4
MDL number:MFCD00078561
EINECS number:205-744-1
RTECS number:YM3500000
BRN number:None
PubChem number:24277872
Physical property data
1. Physical property data:
1.Properties: white or off-white crystalline powder
2.Melting point (ºC): 142-144 ºC
4.Specific curl: -18 to -20 (0.1g/ml）
3.Solubility: Easily soluble in chloroform, water, slightly soluble in ethanol.
Toxicological data
2. Toxicological data:
1, acute toxicity: rat oral LD50: 1040 mg/kg;
Rat subcutaneous LD50: 450 mg/kg;
Rat intravenous LD50: 24 mg/kg;
Mouse oral LD50: 1170 mg/kg;
Mouse abdominal cavity LD50: 65 mg/kg;
Mouse subcutaneous LD50: 243 mg/kg;
Mouse intravenous LD50: 10300 ug/kg.
Ecological data
3. Ecological data:
Other harmful Effect: This substance may be harmful to the environment, and special attention should be paid to water bodies.
Molecular structure data
None
Compute chemical data
4. Calculated chemical data:
1. Hydrogen Bonding Number of donors: 1
2. Hydrogen Bonding Number of receptors: 5
3. Rotatable Number of chemical bonds: 8
4. Topological molecules Polar surface area (TPSA）：59.1
5. Heavy atoms Quantity: 27
6. Surface charge ：0
7. Complexity ：500
8. Isotope atomic number:0
9. 3 , Number of rotatable chemical bonds:8
4. Topological molecules Polar surface area (TPSA）：59.1
5. Heavy atoms Quantity: 27
6. Surface charge ：0
7. Complexity ：500
8. Isotope atomic number:0
9. Determine the number of atomic stereocenters:3
10. Uncertain number of atomic stereocenters:2
11. Determine the number of stereocenters of chemical bonds:0
12. Uncertain number of chemical bond stereocenters:0
13. Number of covalent bond units: 2
Properties and stability
Stable under normal temperature and pressure.
Storage method
Seal and store in a dry and cool place.
Synthesis method
White mandala from Solanaceae fabric(Datura metm L) Extracted from the dried flowers (Alpinia officinale).
Purpose
Pharmaceutical raw materials.
scii-font-family: Arial; mso-hansi-font-family: Arial; mso-bidi-font-family: Arial”>Determine the number of atomic stereocenters:3
10. Uncertain number of atomic stereocenters:2
11. Determine the number of stereocenters of chemical bonds:0
12. Uncertain number of chemical bond stereocenters:0
13. Number of covalent bond units: 2
Properties and stability
Stable under normal temperature and pressure.
Storage method
Seal and store in a dry and cool place.
Synthesis method
White mandala from Solanaceae fabric(Datura metm L) Extracted from the dried flowers (Alpinia officinale).
Purpose
Pharmaceutical raw materials.