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:51-30-9

MDL number:MFCD00012603

EINECS number:200-089-8

RTECS number:DO1925000

BRN number:3917363

PubChem number:24277780

Physical property data

1. Appearance: white powder

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

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

4. Melting point (oC): Undetermined

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

6. Boiling point (oC, 5.2kPa): Not determined

7. Refractive index: Not determined

8. Flash point (oC): Not determined

9. Specific 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. Log value of oil-water (octanol/water) partition coefficient: Undetermined

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

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

19. Solubility: Undetermined

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 58.55

2. Molar volume (cm³/mol): 176.0

3. Isotonic specific volume (90.2K ): 473.9

4. Surface tension (dyne/cm): 52.5

5. Polarizability (10-24cm3): 52.5

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 5

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: 10

6. Topological molecule polar surface area 72.7

7. Number of heavy atoms: 16

8.Surface charge: 0

9. Complexity: 187

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

13. Determined number of chemical bond stereocenters: 0

14. Uncertain number of chemical bond stereocenters :0

15. Number of covalent bond units: 2

Properties and stability

None

Storage method

This product should be sealed and stored in a cool, dark place.

Synthesis method

Made with catechol as raw material

Purpose

It can relax bronchial smooth muscle, strengthen heart contraction and improve heart block. It is used to treat bronchial asthma, cardiac arrest, atrioventricular conduction block and poisoning shock. It is contraindicated in patients with angina pectoris, myocardial infarction, and hyperthyroidism.

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