CAS No.148-51-6,4-Deoxypyridoxine hydrochloride Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	148-51-6
Name:	4-Deoxypyridoxine hydrochloride
Article Data:	9

Formula:	C₈H₁₁NO₂. ClH
Molecular Weight:	189.642
Synonyms:	3-Pyridinemethanol,5-hydroxy-4,6-dimethyl-, hydrochloride (6CI,8CI,9CI);2,4-Dimethyl-3-hydroxy-5-hydroxymethylpyridinehydrochloride;3-Hydroxy-5-hydroxymethyl-2,4-dimethylpyridine hydrochloride;4-Deoxypyridoxol hydrochloride;4-Desoxyadermin hydrochloride;4-Desoxypyridoxine hydrochloride;5-Hydroxy-4,6-dimethyl-3-pyridinemethanol hydrochloride;5-Hydroxymethyl-2,4-dimethylpyridin-3-ol hydrochloride;
EINECS:	205-714-8
Density:	1.201 g/cm³
Melting Point:	274°C(dec.)(lit.)
Boiling Point:	414.1 °C at 760 mmHg
Flash Point:	204.2 °C
Appearance:	White to off white crystalline powder
PSA:	53.35000
LogP:	1.69830

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Specification

The 4-Deoxypyridoxol hydrochloride, with the CAS registry number 148-51-6, has the IUPAC name of 5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol hydrochloride. And for being a kind of white to off white crystalline powder, its product categories are including Pyridines, Pyrimidines, Purines and Pteredines; Biochemistry; Vitamin Derivatives; Vitamins; DA - DHForensic and Veterinary Standards; Alphabetic; Chemical Structure; D; Drugs&Metabolites; Neat CompoundsDrugs of Abuse; Others. When store it, keep in at -20°C.

The characteristics of this chemical are as below: (1)ACD/LogP: 0.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.39; (4)ACD/LogD (pH 7.4): -0.08; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.5; (8)ACD/KOC (pH 7.4): 13.46; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 31.35; (13)Flash Point: 204.2 °C; (14)Enthalpy of Vaporization: 70.32 kJ/mol; (15)Boiling Point: 414.1 °C at 760 mmHg; (16)Vapour Pressure: 1.34E-07 mmHg at 25°C; (17)Exact Mass: 189.055656; (18)MonoIsotopic Mass: 189.055656; (19)Topological Polar Surface Area: 53.4; (20)Heavy Atom Count: 12; (21)Complexity: 129; (22)Covalently-Bonded Unit Count: 2.

In adddition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC1=C(C(=NC=C1CO)C)O.Cl
(2)InChI: InChI=1S/C8H11NO2.ClH/c1-5-7(4-10)3-9-6(2)8(5)11;/h3,10-11H,4H2,1-2H3;1H
(3)InChIKey: QZKKOQQIVLXUEI-UHFFFAOYSA-N

Below are the toxicity information of this chemical:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
chicken	LD50	oral	1570mg/kg (1570mg/kg)		Journal of Medicinal Chemistry. Vol. 17, Pg. 1235, 1974.
mouse	LD50	intraperitoneal	150mg/kg (150mg/kg)		National Technical Information Service. Vol. AD691-490,