Structural formula

• 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:82-57-5

MDL number:MFCD00005008

EINECS number:201-430-3

RTECS number:LV1420000

BRN number:None

PubChem number:24855274

Physical property data

1. Character: Needle crystal

2. Density (g/mL, 25/4℃): Uncertain

3. Relative vapor density (g/mL, Air=1): Uncertain

4. Melting point (ºC): 142～145℃

5. Boiling point (ºC, normal pressure): Uncertain

6. Boiling point (ºC, 5.2kPa): Uncertain

7. Refractive index: Uncertain

8. Flash point (ºC): Uncertain

9. Specific optical rotation (º): Uncertain

10. Autoignition point or ignition temperature (ºC): Uncertain

11. Vapor pressure (kPa, 25ºC): Uncertain

12. Saturated vapor pressure (kPa, 60ºC): Uncertain

13. Heat of combustion (KJ/mol): Uncertain

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

16. Log value of oil-water (octanol/water) partition coefficient: Uncertain

17. Explosion upper limit (%, V/V): Uncertain

18. Explosion lower limit (%, V/V): Uncertain

19. Solubility: Very slightly soluble in water, slightly soluble in ethanol, easily soluble in chloroform.

Toxicological data

Acute toxicity:

Rat caliber LD50: 832mg/kg; mouse muscle LD50: 123mg/kg

Ecological data

None

Molecular structure data

1. Molar refractive index: 61.29

2. Molar volume (cm³/mol): 175.9

3. Isotonic specific volume (90.2K): 460.7

4. Surface tension (dyne/cm): 46.9

5. Polarizability (10-24cm3): 24.29

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 3

6. Topological molecule polar surface area 48.7

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 362

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

Stored sealed and protected from light.

Synthesis method

Exists in the rhizomes of the Umbelliferae plant Ammi visnaga L. and the Ranunculaceae plant Cimicifuga dahurica Maxim. It can also be obtained by synthetic method.

Purpose

It has antispasmodic effect and increases coronary blood flow.

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