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[ CAS No. 100189-17-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 100189-17-1
Chemical Structure| 100189-17-1
Structure of 100189-17-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 100189-17-1 ]

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Product Details of [ 100189-17-1 ]

CAS No. :100189-17-1 MDL No. :MFCD09926432
Formula : C8H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :CRZJKFRQNPDUIV-UHFFFAOYSA-N
M.W : 137.18 Pubchem ID :13566816
Synonyms :

Calculated chemistry of [ 100189-17-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.14
TPSA : 33.12 ?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) : -6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 0.83
Log Po/w (WLOGP) : 0.92
Log Po/w (MLOGP) : 0.55
Log Po/w (SILICOS-IT) : 1.96
Consensus Log Po/w : 1.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.53
Solubility : 4.09 mg/ml ; 0.0298 mol/l
Class : Very soluble
Log S (Ali) : -1.11
Solubility : 10.7 mg/ml ; 0.078 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.62
Solubility : 0.332 mg/ml ; 0.00242 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.47

Safety of [ 100189-17-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 100189-17-1 ]

* 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 [ 100189-17-1 ]

[ 100189-17-1 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 36357-38-7 ]
  • [ 100189-17-1 ]
  • 2
  • [ 140-76-1 ]
  • [ 104-90-5 ]
  • [ 56019-64-8 ]
  • [ 100189-17-1 ]
  • 3
  • [ 140-76-1 ]
  • [ 100189-17-1 ]
  • 4
  • [ 100189-17-1 ]
  • Br(1-)*C21H22N3(1+) [ No CAS ]
  • 5
  • [ 100189-17-1 ]
  • [ 1147893-28-4 ]
  • 6
  • [ 100189-17-1 ]
  • [ 3613-73-8 ]
  • 7
  • diethyl 2-(6-methylpyridin-3-yl)malonate [ No CAS ]
  • [ 100189-17-1 ]
  • 8
  • [ 3430-13-5 ]
  • [ 100189-17-1 ]
  • 9
  • [ 19733-96-1 ]
  • [ 100189-17-1 ]
YieldReaction ConditionsOperation in experiment
With dimethylsulfide borane complex; In tetrahydrofuran; at 0 - 20℃; for 1.0h; To a stirred solution of 2-(6-methylpyridin-3-yl) acetic acid (1 .5g, 9.9 mmol) in dry THF(20 mL) was added Borane-DMS (2 mL, 19.8 mmol) drop wise at 0 00. The reactionmixture was stirred at RT for lh. Reaction completion was monitored by TLC. Reactionmixture was quenched with methanol at 0 00 The reaction mixture was concentratedcompletely and extracted with ethyl acetate, washed with water (2 x 10 mL), sodium bicarbonate (2 x 10 mL) and brine solution (2 x 10 mL). Combined organic layers were dried over anhydrous Na2SO4, filtered, concentrated and the crude mass obtained was purified by flash column chromatography to get the title product as pale yellow liquid. 1HNMR (400 MHz, DMSO-d6): 6 8.55 (s, 1H), 7.93 (dd, J = 8.0, 1.9 Hz, 1H), 7.56 (d, J =8.0 Hz, 1H), 4.74 (s, 1H), 3.65-3.60 (m, 2H), 2.77 (t, J = 6.2 Hz, 2H), 2.59 (s, 3H).LCMS: (Method B) 138.2 (M+H), Rt. 3.5 mm, 91.6% (Max).
With dimethylsulfide borane complex; In tetrahydrofuran; at 0 - 20℃; for 1.0h; Step 3: 2-(6-methylpyridin-3-yl) ethan-1-ol To a stirred solution of 2-(6-methylpyridin-3-yl) acetic acid (1.5g, 9.9 mmol) in dry THF (20 mL) was added Borane-DMS (2 mL, 19.8 mmol) drop wise at 0 C. The reaction mixture was stirred at RT for 1 h. Reaction completion was monitored by TLC. Reaction mixture was quenched with methanol at 0 C. The reaction mixture was concentrated completely and extracted with ethyl acetate, washed with water (2 * 10 mL), sodium bicarbonate (2 * 10 mL) and brine solution (2 * 10 mL). Combined organic layers were dried over anhydrous Na2SO4, filtered, concentrated and the crude mass obtained was purified by flash column chromatography to get the title product as pale yellow liquid. 1H NMR (400 MHz, DMSO-d6): delta 8.55 (s, 1 H), 7.93 (dd, J = 8.0, 1.9 Hz, 1 H), 7.56 (d, J = 8.0 Hz, 1 H), 4.74 (s, 1 H), 3.65-3.60 (m, 2H), 2.77 (t, J = 6.2 Hz, 2H), 2.59 (s, 3H). LCMS: (Method B) 138.2 (M+H)+, Rt. 3.5 min, 91.6% (Max).
  • 10
  • [ 100189-17-1 ]
  • (3-chloro-2,4-dimethyl-7H-pyrrolo[3',4':3,4]pyrazolo[1,5-a]pyrimidin-8 (9H)-yl)(4-fluoro-2-(2-(6-methylpyridin-3-yl)ethoxy)phenyl)methanone [ No CAS ]
  • 11
  • [ 100189-17-1 ]
  • [ 124-63-0 ]
  • [ 1189800-65-4 ]
YieldReaction ConditionsOperation in experiment
46% With triethylamine; In dichloromethane; at 0 - 20℃; for 1.0h; To a stirred solution of <strong>[100189-17-1]2-(6-methylpyridin-3-yl)ethan-1-ol</strong> (0.5 g, 3.6 mmol) in dry DCM(10 mL) at 0 00 was added triethyl amine (1.5 mL, 10.8 mmol, Spectrochem) followed byaddition of methane sulfonyl chloride (0.4 mL, 5.4 mmol, Spectrochem). Reaction mass was brought to RT and stirred for 1 h. Reaction completion was monitored by TLC. Reaction mass was diluted with DCM, washed with water, dried over Na2SO4 and evaporated. The crude was isolated as pale brown liquid and was taken for next stepwithout any further purification (0.36 g, 46%). 1H NMR (400 MHz, DMSO-d6): 6 8.63 (s,1H), 8.00 (dd, J = 8.0, 1.8 Hz, 1H), 7.62-7.58 (m, 1H), 4.45 (t, J = 6.4 Hz, 2H), 3.14 (s,3H), 3.07 (d, J = 6.4 Hz, 2H), 2.59 (s, 3H). LCMS: (Method A) 216.0 (M+H), Rt. 3.3 mm,50.2% (Max).
46% With triethylamine; In dichloromethane; at 0 - 20℃; Step 4: 2-(6-methylpyridin-3-yl) ethyl methanesulfonate To a stirred solution of <strong>[100189-17-1]2-(6-methylpyridin-3-yl)ethan-1-ol</strong> (0.5 g, 3.6 mmol) in dry DCM (10 mL) at 0 C was added triethyl amine (1.5 mL, 10.8 mmol, Spectrochem) followed by addition of methane sulfonyl chloride (0.4 mL, 5.4 mmol, Spectrochem). Reaction mass was brought to RT and stirred for 1 h. Reaction completion was monitored by TLC. Reaction mass was diluted with DCM, washed with water, dried over Na2SO4 and evaporated. The crude was isolated as pale brown liquid and was taken for next step without any further purification (0.36 g, 46%). 1H NMR (400 MHz, DMSO-d6): delta 8.63 (s, 1 H), 8.00 (dd, J = 8.0, 1.8 Hz, 1 H), 7.62-7.58 (m, 1 H), 4.45 (t, J = 6.4 Hz, 2H), 3.14 (s, 3H), 3.07 (d, J = 6.4 Hz, 2H), 2.59 (s, 3H). LCMS: (Method A) 216.0 (M+H)+, Rt. 3.3 min, 50.2% (Max).
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