BDMAEE

structural formula

business number	052k
molecular formula	c15h16o3
molecular weight	244.29
label	methyl 2-methoxy-5-methanesulfonylbenzoate, 7-methoxy-8-prenylcoumarin, 7-methoxy-8-(3-methyl-2-butenyl)-2h-1-benzopyran-2-one

• 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:484-12-8

mdl number:none

einecs number:none

rtecs number:none

brn number:none

pubchem id:none

physical property data

1. character: undetermined

2. density (g/ m³,25/4℃): undetermined

3. relative vapor density (g/cm ³,air=1): undetermined

4. melting point (ºc):83-84

5. boiling point (ºc,normal pressure): undetermined

6. boiling point (ºc,5.2kpa): 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. saturation 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 water) partition coefficient: undetermined

17. explosion limit (%,v/v): undetermined

18. lower explosion limit (%,v/v): undetermined

19. solubility: undetermined

toxicological data

acute toxicity: orally administered to ratsld50: 2905mg/kg, convulsion or epilepsy, muscle contraction or lung spasm, difficulty breathing;

rat transperitonealld50: 600mg/kg, convulsion or epilepsy, muscle contraction or lung spasm, difficulty breathing;

mouse transabdominal ld50: 395mg/kg, convulsion or epilepsy, muscle contraction or lung spasm, difficulty breathing;

mouse subcutaneously ld50: 16mg/kg, no details except lethal dose;

dog meridian veinld50: >40mg/kg, no details except lethal dose;

rabbit transdermal ld50: >70mg/kg, no details except lethal dose;

rabbit meridianldlo: 25mg/kg, convulsion or epilepsy, muscle contraction or lung spasm, respiratory irritation to the lungs, chest, and other changes;

guinea pig oralld: >1gm/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:69.79

2、 molar volume(m³/mol）：216.8

3、 isotonic specific volume (90.2k):546.6

4、 surface tension（dyne/cm)：40.3

5、 polarizability（10^-24cm³）：27.66

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 3.8

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 3

4. number of rotatable chemical bonds: 3

5. number of tautomers: none

6. topological molecule polar surface area 35.5

7. number of heavy atoms: 18

8. surface charge: 0

9. complexity: 366

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

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

storage method

save in a sealed manner and place it in a ventilated and dry place to avoid contact with other oxides.

synthesis method

none yet

purpose

intermediate of tiapride.