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:52-67-5

MDL number:MFCD00064302

EINECS number:200-148-8

RTECS number:YV9425000

BRN number:1722375

PubChem number:24898564

Physical property data

1. Appearance: White crystalline powder,

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

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

4. Melting point (oC): 202～206

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

6. Boiling point (oC, 5.2kPa): 169℃ (756mmHg)

7. Refractive index: 1.5310

8. Flash point (oC): 73

9. Specific optical rotation (o,): 63° (C=0.1, in pyridine)

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

11. Vapor pressure (kPa, 25oC): 1.68mPa

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 the distribution coefficient (water): Undetermined

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

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

19. Solubility: Easily soluble in water, slightly soluble in ethanol, insoluble in chloroform and ether.

Toxicological data

The median lethal dose (rat, oral) is >10000 mg/kg. The LD50 of intravenous injection in mice is 2289 mg, kg.

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 38.13

2. Molar volume (cm³/mol): 123.8

3. Isotonic specific volume (90.2K ): 326.2

4. Surface tension (dyne/cm): 48.1

5. Polarizability (10-24cm3): 15.11

Compute chemical data

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

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 64.3

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 124

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 1

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

Hydrochloride is easily hygroscopic, with a melting point of 177.5°C (decomposition). Allergy testing is required before use.

Storage method

Should be sealed and stored dry at 4°C.

Synthesis method

Produced by degradation or synthesis of penicillin. It is derived from the hydrolysis of penicillin G potassium salt.

Purpose

It is a detoxifying agent for heavy metals such as copper, mercury and copper. It is also used to treat autoimmune diseases such as hepatolenticular degeneration (Wilson’s disease) and rheumatoid arthritis caused by copper deposition in tissues. It is contraindicated in patients with penicillin allergy, hematopoietic dysfunction, and renal insufficiency.

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