5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol hydrochloride

• ChemBase ID: 102402
• Molecular Formular: C8H12ClNO2
• Molecular Mass: 189.63938
• Monoisotopic Mass: 189.05565631
• SMILES: Cl.Cc1ncc(CO)c(C)c1O
• Canonical SMILES: OCc1cnc(c(c1C)O)C.Cl
• InChI: InChI=1S/C8H11NO2.ClH/c1-5-7(4-10)3-9-6(2)8(5)11;/h3,10-11H,4H2,1-2H3;1H
• InChIKey: QZKKOQQIVLXUEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol hydrochloride
• IUPAC Traditional name: 4-deoxypyridoxine hydrochloride
• Synonyms: 4-DEOXYPYRIDOXINE HYDROCHLORIDE; 4-Deoxypyridoxine hydrochloride; 2,4-Dimethyl-3-hydroxy-5-hydroxymethylpyridine Hydrochloride; 4-Deoxypyridoxine Hydrochloride; 3-Hydroxy-5-hydroxymethyl-2,4-dimethylpyridine Hydrochloride; 4-Deoxypyridoxol Hydrochloride; 5-Hydroxy-4,6-dimethyl-3-pyridinemethanol Hydrochloride; 4-Desoxyadermin Hydrochloride; 4-Desoxypyridoxine Hydrochloride; 5-Hydroxymethyl-2,4-dimethylpyridin-3-ol Hydrochloride; 4-Deoxy Pyridoxine Hydrochloride; 4-脱氧吡哆醇 盐酸盐

Database IDs

• CAS Number: 148-51-6
• EC Number: 205-714-8
• MDL Number: MFCD00051296
• PubChem SID: 162088103; 24893236
• PubChem CID: 67417

CALCULATED PROPERTIES

• Acid pKa: 9.408002
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6896564
• LogD (pH = 7.4): 0.25206813
• Log P: 0.32944986
• Molar Refractivity: 42.3306 cm^3
• Polarizability: 16.03009 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• RTECS: UT4800000
• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Grade: analytical standard, for drug analysis

DETAILS

MP Biomedicals - 02101499

Hydrochloride
Crystalline
Vitamin B₆ antagonist.

Sigma Aldrich - D0501

Biochem/physiol Actions
维生素 B6 拮抗剂

Toronto Research Chemicals - D249930

4-Deoxypyridoxine is the deoxy analogue of Pyridoxine (P991735). 4-Deoxypyridoxine is a vitamin B6 antimetabolite; 4-Deoxypyridoxine can induce a deficient status that alters the function and ultrastructure of EC similar to vascular disease.

REFERENCES

• La Pesa, M. et al.: Pathologia, 62, 907 (1970)
• Chang, S..: J. Nutrit. Sci. Vitaminol., 46, 149 (1970)
• Yamashita, J.: J. Nutrit. Sci. Vitaminol., 22, 1 (1970)