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65-23-6 分子结构
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4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol

ChemBase编号:50
分子式:C8H11NO3
平均质量:169.17784
单一同位素质量:169.07389322
SMILES和InChIs

SMILES:
Oc1c(c(CO)cnc1C)CO
Canonical SMILES:
OCc1c(CO)cnc(c1O)C
InChI:
InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
InChIKey:
LXNHXLLTXMVWPM-UHFFFAOYSA-N

引用这个纪录

CBID:50 http://www.chembase.cn/molecule-50.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol
IUPAC传统名
pyridoxine
商标名
Aderoxine
Alestrol
Becilan
Beesix
Benadon
Bonasanit
Campoviton 6
Gravidox
Hexa-Betalin
Hexavibex
Hexermin
Hexermine
Hexobion
Hydoxin
Nestrex
Pydox
Pyridipca
Pyridox
Pyridoxine-HCl Microencapsulated
Rodex TD
Tex Six T.R.
Vitamin B6
Vitaped
别名
吡哆醇
维生素 B6
吡哆素
Pyridoxine
3-Hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridine
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol
Vitamin B6
Adermin hydrochloride
Adermine hydrochloride
Aderomine hydrochloride
Pyridoxine HCl
Pyridoxine Chloride
Pyridoxin hydrochloride
Pyridoxine hydrochloride
Pyridoxine hydrogen chloride
Pyridoxinium Chloride
Pyridoxinum Hydrochloricum
Pyridoxol hydrochloride
PN
Hexabione hydrochloride
Pyridoxine
Pyridoxol
CAS号
65-23-6
EC号
200-603-0
MDL号
MFCD00006335
PubChem SID
160963513
46508560
24898690
PubChem CID
1054
CHEBI ID
16709
ATC码
A11HA02
CHEMBL
1364
Chemspider ID
1025
DrugBank ID
DB00165
KEGG ID
D08454
维基百科标题
Pyridoxine

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 9.39743  质子受体
质子供体 LogD (pH = 5.5) -1.2796693 
LogD (pH = 7.4) -0.96294767  Log P -0.9513213 
摩尔折射率 44.1053 cm3 极化性 16.756275 Å3
极化表面积 73.58 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P -0.57  LOG S -1.02 
溶解度 1.61e+01 g/l 

分子性质

分子性质

理化性质 安全信息 药理学性质 产品相关信息 生物活性(PubChem)
溶解度
2.2E+005 mg/L expand 查看数据来源
熔点
159 - 162°C expand 查看数据来源
159-162 °C expand 查看数据来源
159-162 °C(lit.) expand 查看数据来源
疏水性(logP)
-0.77 [SANGSTER (1993)] expand 查看数据来源
-0.795 expand 查看数据来源
RTECS编号
UV1300000 expand 查看数据来源
欧盟危险性物质标志
刺激性(Irritant) 刺激性(Irritant) (Xi) expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
德国WGK号
3 expand 查看数据来源
危险公开号
36/37/38 expand 查看数据来源
安全公开号
26-36 expand 查看数据来源
GHS危险品标识
GHS07 expand 查看数据来源
GHS警示词
Warning expand 查看数据来源
GHS危险声明
H315-H319-H335 expand 查看数据来源
GHS警示性声明
P261-P305 + P351 + P338 expand 查看数据来源
个人保护装置
dust mask type N95 (US), Eyeshields, Gloves expand 查看数据来源
相关基因信息
human ... CYP1A2(1544) expand 查看数据来源
纯度
≥98% expand 查看数据来源
95% expand 查看数据来源
95+% expand 查看数据来源
98% expand 查看数据来源
Empirical Formula (Hill Notation)
C8H11NO3 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
DrugBank -  DB00165 external link
Item Information
Drug Groups approved; nutraceutical
Description Pyridoxine is the 4-methanol form of vitamin B6 and is converted to pyridoxal 5-phosphate in the body. Pyridoxal 5-phosphate is a coenzyme for synthesis of amino acids, neurotransmitters (serotonin, norepinephrine), sphingolipids, aminolevulinic acid. Although pyridoxine and vitamin B6 are still frequently used as synonyms, especially by medical researchers, this practice is erroneous and sometimes misleading. [PubChem]
Indication For the treatment of vitamin B6 deficiency and for the prophylaxis of isoniazid-induced peripheral neuropathy.
Pharmacology Vitamin B6 (pyridoxine) is a water-soluble vitamin used in the prophylaxis and treatment of vitamin B6 deficiency and peripheral neuropathy in those receiving isoniazid (isonicotinic acid hydrazide, INH). Vitamin B6 has been found to lower systolic and diastolic blood pressure in a small group of subjects with essential hypertension. Hypertension is another risk factor for atherosclerosis and coronary heart disease. Another study showed pyridoxine hydrochloride to inhibit ADP- or epinephrine-induced platelet aggregation and to lower total cholesterol levels and increase HDL-cholesterol levels, again in a small group of subjects. Vitamin B6, in the form of pyridoxal 5'-phosphate, was found to protect vascular endothelial cells in culture from injury by activated platelets. Endothelial injury and dysfunction are critical initiating events in the pathogenesis of atherosclerosis. Human studies have demonstrated that vitamin B6 deficiency affects cellular and humoral responses of the immune system. Vitamin B6 deficiency results in altered lymphocyte differentiation and maturation, reduced delayed-type hypersensitivity (DTH) responses, impaired antibody production, decreased lymphocyte proliferation and decreased interleukin (IL)-2 production, among other immunologic activities.
Toxicity Oral Rat LD50 = 4 gm/kg. Toxic effects include convulsions, dyspnea, hypermotility, diarrhea, ataxia and muscle weakness.
Affected Organisms
Humans and other mammals
Biotransformation Hepatic.
Absorption The B vitamins are readily absorbed from the gastrointestinal tract, except in malabsorption syndromes. Pyridoxine is absorbed mainly in the jejunum.
Half Life 15-20 days
Protein Binding 22%
External Links
Wikipedia
PDRhealth
Drugs.com
Sigma Aldrich -  P5669 external link
Biochem/physiol Actions
Pyridoxine (Vitamin B6) is a form of vitamin B6. Other forms include the aldehyde pyridoxal and the amide pyridoxamine. Pyridoxine is used in cell culture and other applications as a precursor to pyridoxal phosphate.

参考文献

参考文献

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专利

专利

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