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[ CAS No. 5018-38-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5018-38-2
Chemical Structure| 5018-38-2
Structure of 5018-38-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5018-38-2 ]

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Product Details of [ 5018-38-2 ]

CAS No. :5018-38-2 MDL No. :MFCD00087680
Formula : C5H4Cl2N2O Boiling Point : -
Linear Structure Formula :- InChI Key :IJQIGKLDBGKSNT-UHFFFAOYSA-N
M.W : 179.00 Pubchem ID :78720
Synonyms :

Calculated chemistry of [ 5018-38-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.54
TPSA : 35.01 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 2.1
Log Po/w (WLOGP) : 1.79
Log Po/w (MLOGP) : 0.55
Log Po/w (SILICOS-IT) : 2.21
Consensus Log Po/w : 1.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.65
Solubility : 0.4 mg/ml ; 0.00223 mol/l
Class : Soluble
Log S (Ali) : -2.47
Solubility : 0.613 mg/ml ; 0.00342 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.01
Solubility : 0.175 mg/ml ; 0.000975 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 5018-38-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5018-38-2 ]

* 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 [ 5018-38-2 ]

[ 5018-38-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 897732-75-1 ]
  • [ 5018-38-2 ]
  • [ 1224097-06-6 ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate; In dimethyl sulfoxide; at 60℃;Product distribution / selectivity; Example 1(6-Chloro-5-methoxy-pyrimidin-4-yl)-(6-methanesulfonyl-2-methyl-pyridin-3-yl)-amine A 100-mL Schlenk flask with a magnetic stir bar was charged with 4,6-dichloro-5-methoxypyrimidine (4.66 g, 0.026 mol), <strong>[897732-75-1]6-methanesulfonyl-2-methyl-3-pyridinamine</strong> (3.72 g, 0.020 mol), and DMSO (20 mL). After the mixture was stirred to dissolve the components, Cs2CO3 (8.48 g, 0.026 mol) was added, and the resulting mixture heated to 60 C. After 4.5 h and additional portion of Cs2CO3 (2.00 g, 0.0061 mol) was added and heating continued overnight. The reaction was quenched by addition of the reaction mixture to well stirred, saturated NH4Cl (200 mL); resulting in the formation of a tan precipitate. The precipitate was filtered, air dried and stirred with MTBE, and the resulting mixture filtered again. The resulting solid was purified by column chromatography on silica gel (200 g) using CH2Cl2 followed by 1% IPA-CH2Cl2 after 2-L of CH2Cl2 had eluted to yield the title compound as a white to light yellow solid.1H NMR (300 MHz, CDCl3) delta: 8.99 (d, 1H, J=8.6 Hz), 8.37 (s, 1H), 8.00 (d, 1H, J=8.6 Hz), 7.49 (br s, 1H), 4.08 (s, 3H), 3.21 (s, 3H), 2.69 (s, 3H).HRMS: [MH]+ m/z=329.0465.NOTE: (6-Chloro-5-methoxy-pyrimidin-4-yl)-(6-methanesulfonyl-2-methyl-pyridin-3-yl)-methyl-amine was also isolated as a by-product from the above reaction mixture.
  • 2
  • [ 401930-07-2 ]
  • [ 5018-38-2 ]
  • [ 1609431-42-6 ]
YieldReaction ConditionsOperation in experiment
6.07 g With potassium tert-butylate; In tetrahydrofuran; at 0 - 20℃; for 1.0h; Potassium 2-niethylpropan-2-olate (17.3 niL, 17.3 mmol) was added to a solution of 1- (4-(irifiuoromethyl)pyrimidin-2--yl)piperidin-4-ol (3.89 g, 15.7 mmoi) and 4,6-dichioro--5- methoxypyrimidinc (2.82 g, 15.7 mmol) in THF (58 mL) at 0 C. The reaction was warmed toroom temperature and stirred fOr I Iv The reaction was concentrated to a yellow solid and triturated with EtOAc and hexanes to afford 6.07 g of the tide compound. Exact mass calculated for C,1H,5CIF,N501?. 38909, found: LCMS rn/a = 390.4 [M+H]?; ?H NMR (400 MHz, CDCI3) S ppm I .86-1.96 (m, 2H), 2,08-2,17 (in, 21-1), 3.75-3.84 (in. 2Fl), 3.92 (s, 3H), 4.21-4.29 (m. 21-1), 5.50 (septet, J= 3.8 Fiz, 11-1). 6.77 (d, .J= 4,8 1-lz, lFl). 8.29 (s, 11-1), 8,50 (d,,J= 4.8 Flz, 1H).
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; ;