Furanochromone Khellin

Structural formula

Business number	01SN
Molecular formula	C14H12O5
Molecular weight	260.25
label	4,9-Dimethoxy-7-methyl-5H-furo[3,2-g][1]benzopyran-5-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:82-02-0

MDL number:MFCD00005007

EINECS number:201-392-8

RTECS number:LV1050000

BRN number:263185

PubChem ID:None

Physical property data

1. Characteristics: colorless crystal. Bitter

2. Density (g/mL,25/4℃): Unsure

3. Relative vapor density (g/mL,air=1): Unsure

4. Melting point (ºC): 154～155℃

5. Boiling point (ºC,Normal pressure): Unsure
6. Boiling point ( ºC): 180～200℃（6.666Pa).

7. Refractive index: Uncertain

8. Flashpoint (ºC): Unsure

9. Specific optical rotation (º): Unsure

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

11. Vapor pressure (kPa,25ºC): Unsure

1, acute toxicity:

Rat caliber LD50: 68800 ug/kg

Rat abdominal cavity LD50: 70 mg/kg; rat intravenous LD50 ： 34400 ug/kg

Mouse caliber LD50: 50800 ug/kg; mouse abdominal cavity LD50 : 155mg/kg; mouse intravenous LD50: 30600 ug/kg

Mouse muscle LD50: 83mg/kg

2 , Reproductive toxicity

Rat subcutaneous TDL0: 3 gm/kg, Effect on neonates; rat subcutaneous TDL0: 18 gm/kg, the effect is aggravated;

Mouse subcutaneous TDL0: 60 gm/kg, Developmental abnormalities; mouse subcutaneous TDL0: 30 gm/kg, affecting neonates;

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 67.94

2. Molar volume (m³/mol）：199.9

3. isotonic specific volume (90.2K):519.3

4. Surface Tension (dyne/cm):45.4

5. Polarizability（10^-24cm³):26.94

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: 5

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 3

6. Topological molecule polar surface area 57.9

7. Number of heavy atoms: 19

8. Surface charge: 0

9. Complexity: 405

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 yet

Storage method

This product should be kept sealed.

Synthesis method

None yet

Purpose

Biochemical research. Medical vasodilator.

: auto; mso-margin-bottom-alt: auto; mso-list: l0 level2 lfo1; tab-stops: list 36.0pt” align=left>2. Molar volume (m³/mol ): 199.9

3. isotonic specific volume (90.2K):519.3

4. Surface Tension (dyne/cm):45.4

5. Polarizability（10^-24cm³):26.94

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: 5

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 3

6. Topological molecule polar surface area 57.9

7. Number of heavy atoms: 19

8. Surface charge: 0

9. Complexity: 405

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 yet

Storage method

This product should be kept sealed.

Synthesis method

None yet

Purpose

Biochemical research. Medical vasodilator.

-family: Arial; mso-font-kerning: 0pt”>Biochemical research. Medical vasodilator.