4-deoxypyridoxine hydrochloride

Structural formula

Business number	03XF
Molecular formula	C8H12ClNO2
Molecular weight	189.64
label	2,4-Dimethyl-3-hydroxy-hydroxymethylpyridine hydrochloride, 4-Deoxypyridoxine hydrochloride, 5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol hydrochloride, 4,6-Dimethyl-5-hydroxy-3-pyridinemethanohydrochloride

• 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:148-51-6

MDL number:MFCD00051296

EINECS number:205-714-8

RTECS number:UT4800000

BRN number:None

PubChem number:24893236

Physical property data

None

Toxicological data

2. Toxicological data:

1, acute toxicity:Mouse abdominal cavityLD50：150 mg/kg；

Oral administration to chicks LD50: 1570mg/kg

2. Reproductive toxicity: Rat oral TDLo: 11500 ug/kg

Ecological data

3. Ecological data:

Usually for Water is not hazardous and materials should not be discharged into the surrounding environment without government permission.

Molecular structure data

5. Molecular property data:

1. Molar refractive index:42.32

2. Molar volume (m³/mol):127.4

3. Isotonic specific volume (90.2K): 345.2

4. Surface tension (dyne/cm): 53.8

5. Polarizability（10^-24 cm³):16.77

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: 3

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 3

6. Topological molecule polar surface area 53.4

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 129

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: 2

Properties and stability

Stable under normal temperature and pressure.

Storage method

-20ºC.

Synthesis method

None

Purpose

None

yle=”FONT-SIZE: 9pt; FONT-FAMILY: Arial; mso-fareast-font-family: Arial”>5. Polarizability（10^-24cm³):16.77

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: 3

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 3

6. Topological molecule polar surface area 53.4

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 129

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: 2

Properties and stability

Stable under normal temperature and pressure.

Storage method

-20ºC.

Synthesis method

None

Purpose

None