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
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

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.