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[ CAS No. 6622-92-0 ] {[proInfo.proName]}

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Chemical Structure| 6622-92-0
Chemical Structure| 6622-92-0
Structure of 6622-92-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 6622-92-0 ]

CAS No. :6622-92-0 MDL No. :MFCD00006105
Formula : C6H8N2O Boiling Point : No data available
Linear Structure Formula :C4HN2(OH)(CH3)2 InChI Key :UQFHLJKWYIJISA-UHFFFAOYSA-N
M.W : 124.14 Pubchem ID :135408640
Synonyms :
Chemical Name :2,6-Dimethylpyrimidin-4-ol

Calculated chemistry of [ 6622-92-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.99
TPSA : 46.01 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : -0.21
Log Po/w (WLOGP) : 0.8
Log Po/w (MLOGP) : 0.06
Log Po/w (SILICOS-IT) : 1.3
Consensus Log Po/w : 0.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.97
Solubility : 13.3 mg/ml ; 0.107 mol/l
Class : Very soluble
Log S (Ali) : -0.3
Solubility : 62.3 mg/ml ; 0.502 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.81
Solubility : 1.93 mg/ml ; 0.0156 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 6622-92-0 ]

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

Application In Synthesis of [ 6622-92-0 ]

* 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 [ 6622-92-0 ]

[ 6622-92-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 6622-92-0 ]
  • [ 83410-37-1 ]
YieldReaction ConditionsOperation in experiment
65% With iodine; sodium hydroxide; In water; at 80℃; for 2.0h; Step A: 2,6-Dimethylpyrimidin-4-ol (5.0 g, 40 mmol) was dissolved in aqueous NaOH solution (50 mL, 1 M, 50 mmol). To the solution was added iodine (10.2 g, 40 mmol). The mixture was gradually heated to 80 C. and stirred for 2 h. After cooling the mixture to room temperature, acetic acid was added to adjust the pH ?6. A precipitate formed and was collected by filtration. The solid was washed with water and dried to give 5-iodo-2,6-dimethylpyrimidin-4-ol (6.51 g, 65%). MS m/z 251.2 [M+H]+.
50.5 g (50%) With sodium hydroxide; iodine; Step 1 2,6-Dimethyl-5-iodo-4-hydroxypyrimidine A mechanically stirred mixture of 2,6-dimethyl-4-hydroxypyrimidine (50.0 g, 0.403 mol), iodine (102.2 g, 0.403 mol), and 1N NaOH (503 mL) was heated under reflux for 2 h. The mixture was extracted with CHCl3 (some product fell out of solution and was collected by filtration: 24.5 g). The extracts were dried MgSO4) and concentrated to give 40.9 g of an orange solid which contained starting material and product. Trituration with EtOAc gave 26.0 g of product. The total yield of product was 50.5 g (50%), mp 208-210 (dec). An analytical sample was recrystallized from EtOH, mp 216-218. 1 H NMR (DMSO-d6) delta2.21 (s, 3H), 2.39 (s, 3H), 12.58 (br s, 1H). Anal. calcd for C6 H7 IN2 O: C, 28.82; H, 2.82; N, 11.20; Found: C, 28.85; H, 2.76; N, 10.98.
With iodine; sodium hydroxide; In water; at 120℃; for 2.0h; (2) 5-iodo-2,6-dimethylpyrimidin-4-ol (326-2)The crude compound 326-1 (25.6 g) was dissolved in a 1.25 N sodium hydroxide aqueous solution (140 ml). Iodine (19.9 g) was added to the solution, and the obtained mixture was then stirred at 120 C. for 2 hours. The temperature of the reaction solution was returned to room temperature, and the reaction solution was then extracted with chloroform. The obtained organic layer was dried over magnesium sulfate and then concentrated under reduced pressure, so as to obtain the title compound (14.5 g).1H-NMR (400 MHz, CDCl3) delta (ppm): 2.49 (s, 3H), 2.60 (s, 3H), 12.8 (brs, 1H)
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