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
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.