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148-51-6 molecular structure
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5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol hydrochloride

ChemBase ID: 102402
Molecular Formular: C8H12ClNO2
Molecular Mass: 189.63938
Monoisotopic Mass: 189.05565631
SMILES and InChIs

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

Cite this record

CBID:102402 http://www.chembase.cn/molecule-102402.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
148-51-6
EC Number
205-714-8
MDL Number
MFCD00051296
PubChem SID
162088103
24893236
PubChem CID
67417

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 67417 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.408002  H Acceptors
H Donor LogD (pH = 5.5) -0.6896564 
LogD (pH = 7.4) 0.25206813  Log P 0.32944986 
Molar Refractivity 42.3306 cm3 Polarizability 16.03009 Å3
Polar Surface Area 53.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
RTECS
UT4800000 expand Show data source
MSDS Link
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German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Grade
analytical standard, for drug analysis expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02101499 external link
Hydrochloride
Crystalline
Vitamin B6 antagonist.
Sigma Aldrich - D0501 external link
Biochem/physiol Actions
维生素 B6 拮抗剂
Toronto Research Chemicals - D249930 external link
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

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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