Apocynin

Structural formula

Business number	05A8
Molecular formula	C30H44O9
Molecular weight	548.67
label	None yet

• 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:508-77-0

MDL number:MFCD00003669

EINECS number:208-087-9

RTECS number:None

BRN number:101370

PubChem ID:None

Physical property data

1. Character: Undetermined

2. Density (g/ cm³,25/4℃): Undetermined

3. Relative vapor density (g/cm³,air =1): Undetermined

4. Melting point (ºC):148

5. Boiling point (ºC,Normal pressure): Undetermined

6. Boiling point (ºC,8kPa): Undetermined

7. Refractive Index: Undetermined

8. Flash Point (ºF): Undetermined

9. Specific optical rotation (º): Undetermined

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

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

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

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of partition coefficient for water: undetermined

17. Explosion limit (%,V/V): Undetermined

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility:Undetermined

Toxicological data

1, acute toxicity: rat intravenouslyLD50: 20mg/kg, no details except lethal dose;

Mouse transabdominal LD50: 12mg/kg, no details except lethal dose;

Mouse transvenousLD50: 2800ug/kg, convulsion or epilepsy;

Mouse brainLD50：41ug/kg, convulsion or epilepsy;

Cat VeinLD50: 95ug/kg, no details except lethal dose;

Cat parenteral LD50: 110ug/kg, no details except lethal dose;

The Cat Classic Unknown PathLDLo: 110ug/kg, no details except lethal dose;

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1、 Molar refractive index:140.27

2、 Molar Volume（m³/mol)： 415.7

3、 Isotonic specific volume (90.2K):1154.1

4、 Surface tension（dyne/cm)：59.4

5、 Polarizability(10^-24cm³）：55.61

Compute chemical data

1. Hydrophobic parameters Calculate the reference value (XlogP):0. 8

2. Hydrogen Bonding Number of donors: 3

3. Hydrogen Bonding Number of receptors: 9

4. Rotatable Number of chemical bonds: 5

5. Interchange Number of isomers:

6. Topological molecules Polar surface area (TPSA):132

7. Heavy Atom Quantity: 39

8. Surface charge ：0

9. Complexity ：1030

10. Isotope atomic number:0

11. Determine the number of atomic stereocenters:12

12. Number of uncertain atomic stereocenters:0

13. Determine the number of stereocenters of chemical bonds:0

14. Uncertain number of chemical bond stereocenters:0

15. Number of covalent bond units: 1

Properties and stability

Use and store according to specifications, no decomposition will occur, and avoid contact with oxides

Storage method

Stored at 2-8°C in a cool, dry, well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from acids and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.

Synthesis method

None

Purpose

None