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
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
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