3D Mol Similar

Pyridoxine hydrochloride

: Iupac Name：4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol hydrochloride; CAS No.: 58-56-0; Molecular Weight：205.63878; Modify Date.: 2023-02-13 22:05; Introduction: One of the vitamins of the B6 complex; present in many foodstuffs (yeast, liver and cereals). It has a role in transporting protein Bsu1, contributes to thiamine uptake; characterization of thiamine (vitamin B1) transporter Thi9 from Schizosaccharomyces p View more+

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1. Names and Identifiers

: 1.1 Name; Pyridoxine hydrochloride; 1.2 Synonyms; (5-hydroxy-6-methylpyridine-3,4-diyl)dimethanol hydrochloride 3,4-Pyridinedimethanol, 5-hydroxy-6-methyl-, hydrochloride (1:1) 3,4-Pyridinedimethan-α3,α3,α4,α4-d4-ol, 5-hydroxy-6-methyl-, hydrochloride (1:1) 3-Hydroxy-4,5-dimethylol-α-picoline hydrochloride 4,5-Bis(hydroxymethyl)-2-methyl-3-pyridinol hydrochloride (1:1) 4,5-Bis(hydroxymethyl)-2-methylpyridin-3-ol hydrochloride (1:1) 4,5-Bis[hydroxy(2H2)methyl]-2-methyl-3-pyridinol hydrochloride (1:1) 5-hydroxy--6-methyl-3,4-pyridine dimethanol hydrochloride 5-Hydroxy-6-methyl-3,4-pyridinedimethanol hydrochloride adermin hydrochloride adermine hydrochloride aderoxin aderoxine becilan Benadon Bonasanit EINECS 200-386-2 Hexavibex hexermin Hexobion MFCD00012807 MFCD08064207 paxadon Pyridox Pyridoxine (hydrochloride) PYRIDOXINE HCL Pyridoxine hydrogen chloride pyridoxine monohydrochloride Pyridoxine, hydrochloride Pyridoxinium chloride Pyridoxol HCl pyridoxol hydrochloride T6NJ B1 CQ D1Q E1Q &&HClHexabetalin vitamin B6 hydrochloride; View all

1.3 CAS No.: 58-56-0

1.4 CID: 6019

1.5 EINECS(EC#): 200-386-2

1.6 Molecular Formula: C8H12ClNO3 (isomer)

1.7 Inchi: InChI=1S/C8H11NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,10-12H,3-4H2,1H3;1H

1.8 InChIkey: ZUFQODAHGAHPFQ-UHFFFAOYSA-N

1.9 Canonical Smiles: CC1=NC=C(C(=C1O)CO)CO.Cl

1.10 Isomers Smiles: CC1=NC=C(C(=C1O)CO)CO.Cl

2. Properties

2.1 Density: 1.2784 (rough estimate)

2.1 Melting point: 214℃

2.1 Boiling point: 491.9 oC at 760 mmHg

2.1 Refractive index: 1.5800 (estimate)

2.1 Flash Point: 251.3 oC

2.2 Precise Quality: 205.05100

2.2 PSA: 73.58000

2.2 logP: 0.88220

2.2 Solubility: 0.1 g/mL (20 oC)

2.3 VaporDensity: 7.1 (vs air)

2.4 Appearance: White to almost white Crystalline Powder

2.5 Storage: Light Sensitive. Ambient temperatures.

2.6 Chemical Properties: White or almost white, crystalline powder.

2.7 Color/Form: Platelets or thick, birefringent rods from alcohol + acetone
PLATES FROM ALCOHOL, ACETONE
COLORLESS OR WHITE CRYSTALS OR WHITE CRYSTALLINE POWDER
White to practically white crystals or crystalline powder.
Colorless-white platelets

2.8 Decomposition: When heated to decomposition it emits very toxic fumes of oxides of nitrogen and hydrogen chloride.

2.9 PH: pH of 10% "wt in vol" soln in water: 3.2

2.10 Water Solubility: H2O: 0.1?g/mL at?20?°C, clear, colorless

2.11 Spectral Properties: Max absorption (0.1 N hydrochloric acid): 290 nm (e= 8400)
Max absorption (phosphate buffer, ph 7): 253 nm, 325 nm (e= 3700, 7100)
MAX ABSORPTION (WATER, PH= 7): 253 NM (LOG E= 3.57); 325 NM (LOG E= 3.85)
SADTLER REFERENCE NUMBER: 8085 (IR, PRISM); 30 (IR, GRATING); 92 (IR, PRISM)
IR: 2415 (Coblentz Society Spectral Collection)
UV: 38 (Sadtler Research Laboratories Spectral Collection)
NMR: 10227 (Sadtler Research Laboratories Spectral Collection)

2.12 Stability: Stable. Protect from air and light.

2.13 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 Definition: An aldehydederivative of pyridoxine, with vitamin B6activity,

3.2 Purification Methods: Purify the vitamin by recrystallisation from EtOH/Me2CO, n-BuOH or MeOH/Et2O. Its solubility in H2O is 22%, and in EtOH it is 1.1%. It is insoluble in Et2O and CHCl3. Acidic aqueous solutions are stable at 120o/30minute. The free base has m 159-160o after recrystallisation from Me2CO and sublimation at 140-145o/0.0001mm. It has UV max at 290nm ( 84,000), 253 and 325nm ( 3,700 and 7,100) in 0.1N aqueous HCl. [Khua & Wendt Chem Ber 71 780 1938, 72 311 1939, Harris & Folkers J Am Chem Soc 61 1242 1939, Harris et al. J Am Chem Soc 62 3198 1940, Beilstein 21/5 V 492.] Pyridoxine hydrochloride Preparation Products And Raw materials Preparation Products

3.3 Usage: One of the vitamins of the B6 complex; present in many foodstuffs (yeast, liver and cereals). It has a role in transporting protein Bsu1, contributes to thiamine uptake; characterization of thiamine (vitamin B1) transporter Thi9 from Schizosaccharomyces p

4. Safety and Handling

4.1 Symbol: GHS02, GHS06, GHS08

4.1 Hazard Codes: Xi

4.1 Signal Word: Danger

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S37/39

4.1 Exposure Standards and Regulations: Pyridoxine hydrochloride used as a nutrient and/or dietary supplement in animal drugs, feeds, and related products is generally recognized as safe when used in accordance with good manufacturing or feeding practice.

4.2 Hazard Declaration: H225-H301 + H311 + H331-H370

4.2 DisposalMethods: SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

4.3 RIDADR: UN1230 - class 3 - PG 2 - Methanol, solution

4.3 Safety Profile: Poison by intravenous route. Moderately toxic by ingestion, intramuscular, and subcutaneous routes. Human reproductive effects by ingestion and intramuscular routes: postpartum changes. Experimental reproductive effects. Human mutation data reported. When heated to decomposition it emits very toxic fumes of NOx and HCl.

4.4 Caution Statement: P210-P260-P280-P301 + P310-P311

4.4 Formulations/Preparations: BONADOXIN AN ANTI-EMETIC; ANTISPASMODIC IS MIXTURE OF MECLIZINE & PYRIDOXINE HCL. /FROM TABLE/
DOSAGE FORMS: INJECTION USP: 50 & 100 MG/ML, 500 MG & 1 G/10 ML, 3 G/30 ML; TABLETS USP: 10, 25, 50, & 100 MG.
Oral capsules, 500 mg, Vitamin B-6 capsules, Solgar; Capsules, extended release, 100 mg, Vitamin B-6 T.R. Capsules, Scherer; 150 mg, Rodex(R) T.D., Legere; Tablets, 10 mg, 25 mg, 50 mg, 100 mg, 200 mg, 250 mg, 500 mg, and tablets extended release, Vitamin B-6 Timed Tablets, Interstate.
Parenteral injection, 100 mg/ml, Beesix (R) (with benzyl alcohol), Forest; Hexa-Betalin (R) (with chlorobutanol), Lilly; Rodex (R), Legere.
Pyridoxine hydrochloride is also commercially available in combination with other vitamins, minerals, amino acids, antihistamines, cerebral stimulants, enzymes, infant formulas, hormones, laxatives, protein supplements, sedatives, unsaturated fatty acids, and antituberculars. For iv infusion, pyridoxine hydrochloride is also commercially available in combination with other vitamins in caloric and electrolyte solutions.; View all

4.5 WGK Germany: 2

4.5 RTECS: UV1350000

4.5 Reactivities and Incompatibilities: Pyridoxine hydrochloride is incompatible with alkaline solutions, iron salts, and oxidizing agents.

4.6 Report: Reported in EPA TSCA Inventory.

4.7 Safety: Hazard Codes:?Xi
Risk Statements: 36/37/38?
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 26-37/39?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S37/39: Wear suitable gloves and eye/face protection.
WGK Germany: 2
RTECS of Pyridoxine hydrochloride (CAS NO.58-56-0): UV1350000

4.8 Sensitive: Light Sensitive

4.9 Specification: ?Pyridoxine hydrochloride (CAS NO.58-56-0), its Synonyms are 3,4-Pyridinedimethanol, 5-hydroxy-6-methyl-, hydrochloride ; 5-Hydroxy-6-methyl-3,4-pyridinedimethanol hydrochloride ; Vitamin B6 hydrochloride ; 2-Methyl-3-hydroxy-4,5-bis(hydroxymethyl)pyridine hydrochloride ; 3-Hydroxy-4,5-dihydroxymethyl-2-methylpyridine hydrochloride ; 3-Hydroxy-4,5-dimethylol-alpha-picoline hydrochloride ; 4,5-Bis(hydroxymethyl)-2-methylpyridin-3-ol hydrochloride ; Aderomine hydrochloride ; 3,4-Pyridinedimethanol, 5-hydroxy-6-methyl-, hydrochloride (1:1) . It is crystalline.

4.10 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
cat	LD50	intramuscular	500mg/kg (500mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"	Arzneimittel-Forschung. Drug Research. Vol. 11, Pg. 922, 1961.
cat	LD50	intravenous	560mg/kg (560mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"	Arzneimittel-Forschung. Drug Research. Vol. 11, Pg. 922, 1961.
cat	LD50	oral	1gm/kg (1000mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"	Arzneimittel-Forschung. Drug Research. Vol. 11, Pg. 922, 1961.
dog	LD50	oral	> 500mg/kg (500mg/kg)	?	Arzneimittel-Forschung. Drug Research. Vol. 11, Pg. 922, 1961.
mouse	LD50	intravenous	660mg/kg (660mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Arzneimittel-Forschung. Drug Research. Vol. 11, Pg. 922, 1961.
mouse	LD50	oral	5500mg/kg (5500mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Arzneimittel-Forschung. Drug Research. Vol. 11, Pg. 922, 1961.
mouse	LD50	subcutaneous	2450mg/kg (2450mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Arzneimittel-Forschung. Drug Research. Vol. 11, Pg. 922, 1961.
pigeon	LD50	intravenous	145mg/kg (145mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Arzneimittel-Forschung. Drug Research. Vol. 11, Pg. 922, 1961.
rabbit	LD50	intravenous	464mg/kg (464mg/kg)	PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Arzneimittel-Forschung. Drug Research. Vol. 11, Pg. 922, 1961.
rat	LD50	intravenous	530mg/kg (530mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT	Arzneimittel-Forschung. Drug Research. Vol. 11, Pg. 922, 1961.
rat	LD50	oral	4gm/kg (4000mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT	Arzneimittel-Forschung. Drug Research. Vol. 11, Pg. 922, 1961.
rat	LD50	subcutaneous	3gm/kg (3000mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT	Arzneimittel-Forschung. Drug Research. Vol. 11, Pg. 922, 1961.

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in D2O

13C NMR : Predict

1H NMR : 400 MHz in DMSO-d6

7. Synthesis Route

58-56-0Total: 1 Synthesis Route

717916-87-5

58-56-0 273 Suppliers

1622-67-9

Literatures:
BASF AKTIENGESELLSCHAFT Patent: WO2004/58774 A1, 2004 ; Location in patent: Page/Page column 20 ;
Yield: null

8. Other Information

8.0 Usage: Pyridoxol hydrochlroride is a salt of pyridoxine free base which is used to treat low levels of vitamin B6. It is essential to maintain the health of nerves, skin and red blood cells. It is also used to treat nerve disorder and hereditary disorders like xanthurenic aciduria, cystathioninuria, hyperoxaluria and homocystinuria. It finds application in cosmetics, food and feed additives. It plays an important role in transporting protein Bsu1 and thiamine uptake. Furthermore, it is also involved in various biochemical reactions.

9. Computational chemical data

Molecular Weight: 205.63878g/mol
Molecular Formula: C₈H₁₂ClNO₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 205.0505709
Monoisotopic Mass: 205.0505709
Complexity: 142
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 4
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 73.6
Heavy Atom Count: 13
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 2
CACTVS Substructure Key Fingerprint: AAADccByMAAEAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAACAAADAzhngYuhpIIEgCgAxRnRASCgCAxYCAA2CA9TJgKN2LSkZOEcAhnwBHY2AfwUAMOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10. Question & Answer

What is Pyridoxine Hydrochloride and its Importance? May 13 2023
Pyridoxine hydrochloride is a type of B vitamin, which is essential for the body. It consists of six vitamin isomers that can convert into each other. It plays a crucial role in amino acid metabolism ..
What are the various applications and uses of Pyridoxine hydrochloride? Apr 12 2023
Pyridoxine hydrochloride, a compound widely used in the pharmaceutical field, has far more functions than just that. In addition to being used to treat respiratory diseases such as asthma and bronchit..
What is Pyridoxine Hydrochloride and How Does it Benefit the Body? Feb 01 2023
Pyridoxine hydrochloride, also known as anti-inflammatory vitamin or pyridoxine, is a type of B vitamin. It is an essential vitamin composed of six interconvertible vitamin isomers that are closely re..
What are the uses and precautions of Pyridoxine hydrochloride? Jan 09 2022
Pyridoxine hydrochloride is one of the most widely used vitamin B drugs. What diseases can Pyridoxine hydrochloride be used for prevention and treatment? Does Pyridoxine hydrochloride produce toxicity..

11. Recommended Suppliers

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Vitamin B6 BP/USP EINECS 200-386-2

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Price: 27.5 USD/kg
Time: 2023/10/03

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Pyridoxine hydrochloride 58-56-0