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[ CAS No. 65-23-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 65-23-6
Chemical Structure| 65-23-6
Structure of 65-23-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 65-23-6 ]

CAS No. :65-23-6 MDL No. :MFCD00006335
Formula : C8H11NO3 Boiling Point : -
Linear Structure Formula :C5HN(CH3)(OH)(CH2OH)2 InChI Key :LXNHXLLTXMVWPM-UHFFFAOYSA-N
M.W : 169.17 Pubchem ID :1054
Synonyms :
Pyridoxol;Vitamin B6;Gravidox
Chemical Name :(5-Hydroxy-6-methylpyridine-3,4-diyl)dimethanol

Calculated chemistry of [ 65-23-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 43.48
TPSA : 73.58 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.8
Log Po/w (XLOGP3) : -0.77
Log Po/w (WLOGP) : -0.22
Log Po/w (MLOGP) : -0.91
Log Po/w (SILICOS-IT) : 1.0
Consensus Log Po/w : -0.02

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.64
Solubility : 38.6 mg/ml ; 0.228 mol/l
Class : Very soluble
Log S (Ali) : -0.3
Solubility : 85.3 mg/ml ; 0.504 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.49
Solubility : 5.46 mg/ml ; 0.0323 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 65-23-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 65-23-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 65-23-6 ]

[ 65-23-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 65-23-6 ]
  • [ 7493-95-0 ]
  • 5a-O-(α-D-Galactopyranosyl) pyridoxine [ No CAS ]
  • 2
  • [ 65-23-6 ]
  • [ 34622-39-4 ]
  • [ 1207063-75-9 ]
YieldReaction ConditionsOperation in experiment
86% In water; isopropyl alcohol; at 20 - 35℃; Example 3Preparation of pyridoxine, (S)-oxo-2-piperidine carboxylate (Salt IIId)169.2 mg of pyridoxine free base (1 mmol) and 143.1 mg of (S)-oxo-2-piperidine carboxylic acid (1 mmol) (Aldrich) were weighed into a vial and mixed with about 0.2 mL of a solution of isopropyl alcohol containing 4.4percent water.The mixture was heated in the closed vial to a temperature of about 35° C.The mixture was gradually cooled to room temperature overnight.Then, about 2.5 mL of isopropyl alcohol was added under boiling to give a clear solution, and the solution was left to cool to room temperature.Diethyl ether was added and the mixture was maintained at a temperature of about -18° C. to afford crystallization.The crystals were obtained by filtration, washed with cold isopropyl alcohol and dried to yield 270 mg of Salt IIId in 86percent yield.1H NMR (D2O), delta ppm: 1.1 (m, 2H), 1.7 (m, 1H), 2.0 (m, 1H), 2.3 (t, 2H), 2.5 (s, 3H), 3.9 (m 1H), 4.7 (s, 2H), 4.9 (s, 2H), 8.0 (s, 1H).
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