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[ CAS No. 49608-01-7 ] {[proInfo.proName]}

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Chemical Structure| 49608-01-7
Chemical Structure| 49608-01-7
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Product Details of [ 49608-01-7 ]

CAS No. :49608-01-7 MDL No. :MFCD00082739
Formula : C8H8ClNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ILDJJTQWIZLGPO-UHFFFAOYSA-N
M.W : 185.61 Pubchem ID :2799611
Synonyms :

Calculated chemistry of [ 49608-01-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.33
TPSA : 39.19 ?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) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.18
Log Po/w (XLOGP3) : 2.28
Log Po/w (WLOGP) : 1.91
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 2.16
Consensus Log Po/w : 1.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.6
Solubility : 0.467 mg/ml ; 0.00252 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.338 mg/ml ; 0.00182 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.12
Solubility : 0.14 mg/ml ; 0.000753 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 49608-01-7 ]

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

Application In Synthesis of [ 49608-01-7 ]

* 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 [ 49608-01-7 ]

[ 49608-01-7 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 25999-04-6 ]
  • [ 49608-01-7 ]
  • ethyl 6-[(morpholin-4-ylsulfonyl)amino]nicotinate [ No CAS ]
  • 2
  • [ 49608-01-7 ]
  • [ 21543-49-7 ]
YieldReaction ConditionsOperation in experiment
59% With sodium tetrahydroborate; In methanol; at 0 - 20℃; for 16h; To a solution of 19-2B (500 mg, 2.693 mmol) in MeOH (5 mL) was added sodium borohydride (153 mg, 4.04 mmol) portion wise at 0 C and stirred at RT for 16 hr. The reaction was quenched with saturated ammonium chloride and diluted with EtOAc (50 mL) washed with water (50 mL), brine (20 mL) and dried over Na2S04, and the organic phase was concentrated under reduced pressure to get crude compound. Obtained crude was purified using silica gel chromatography (30% EtOAc in hexanes) to afford 19-3B (230 mg, 1.60 mmol, 59% yield) as a pale yellow solid. MS (ESI): m/z 144.0 (M+l)+.
58% With sodium tetrahydroborate; In ethanol; at 20℃; for 41h; To a solution of ethyl 6-chloronicotinate (25.8 g, 0.139 mol) in ethanol was added sodium borohydride (10.5 g, 0.278 mol), followed by stirring under an atmosphere of nitrogen gas at room temperature. After 41 hours, the reaction mixture was concentrated and then the residue was diluted with a saturated aqueous ammonium chloride solution and ethyl acetate. The organic layer was washed with a saturated aqueous ammonium chloride solution, dried over anhydrous sodium sulfate and concentrated. The residue was subjected to silica gel column chromatography (elution solvent; hexane, hexane:ethyl acetate=4:1, 2:1, and 3:2), to give the title compound (11.7 g, 58%) as a pale yellow solid.1H NMR (400 MHz, DMSO-d6) δ ppm; 4.54 (2H, d, J=5.6Hz), 5.43 (1H, t, J = 5.6 Hz), 7.48 (1H, d, J = 8.4 Hz), 7.80 (1H, dd, J = 2.4, 8.4 Hz), 8.35 (1H, d, J = 2.4 Hz).
With lithium aluminium tetrahydride; In tetrahydrofuran; toluene; at -78 - 0℃; for 1h; EXAMPLE 2; Synthesis of N2- [ (lS)-I- (4-15- [l- (aminocarbonyl) cyclopropyl] pyridin-2-yl} phenyl)-2, 2,2-trifluoroethyl]- Nl- (1-cyanocyclopropyl)-4-fluoro-L-leucinamide; Step 1 : Preparation of (6-chloropyridin-3-yl) methanol; To a-78 C solution of ethyl 6-chloronicotinate (10 g) in 250 mL of THF was slowly added 126 mL of lithium aluminium hydride (1.5 M in toluene). The mixture was stirred at 0 C for 1 hour. Poured into saturated aqueous tartaric acid (200 mL) and extracted with ethyl acetate (2 X 200 mL). The combined extracts were washed with brine, dried with magnesium sulfate and the solvent removed in vacuo. The residue was purified by chromatography on Si02 using ethyl acetate and hexanes (1: 2 to 1: 1) to yield the title compound. 'H NMR (CD3COCD3) 8 8.35 (1H, s), 7.80 (1H, d), 7.40 (1H, d), 4. 68 (2H, d), 4.55 (1H, t).
  • 3
  • [ 845305-83-1 ]
  • [ 49608-01-7 ]
  • [ 845305-95-5 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; at 60℃; Step 1: Ethyl 6-{4-[(1-[(1, 1-DIMETHYLETHYL) oxy] CARBONYL}-4-PIPERIDINYL) OXY]-1- PIPERIDINYL}-3-PYRIDINECARBOXYLATE tert-Butyl 4- (4-piperidinyloxy)-1-piperidinecarboxylate (D4) (1. 7G), potassium carbonate (1.5g) and ethyl 6-chloro-3-pyridinecarboxylate (1.0 G) were heated at 60C under argon overnight. The reaction mixture was evaporated and redissolved in DCM (100 ML) and washed with saturated sodium hydrogen carbonate (3 x 50ml), dried (MgSO4) and evaporated to give a crude product which was chromatographed [silica gel, eluting with (10% NH3 in MeOH/DCM, 0-10%] to give the subtitle compound (1.43 g).
  • 4
  • [ 1196473-37-6 ]
  • [ 49608-01-7 ]
  • [ 1196473-56-9 ]
YieldReaction ConditionsOperation in experiment
To a solution of <strong>[1196473-37-6]3H-benzo[c][1,2]oxaborole-1,6-diol</strong> (1.2 g, 8.0 mmol) in anhydrous dioxane (100 mL) was slowly added KHMDS (48 mL, 0.5 M solution in toluene, 24.0 mmol) at 0° C. After stirring for 15 min at room temperature, 6-chloro-nicotinic acid ethyl ester (2.97 g, 16.0 mmol) was added slowly to the reaction mixture at 0° C. The resulting mixture was stirred at 80° C. for 22 h. The reaction quenched by adding cold brine at 0° C. and the mixture was acidified to pH 3 using diluted hydrochloric acid. The resulting mixture was extract with EtOAc. The extract was washed with brine, dried and concentrated to dryness. The residue was purified by chromatography on silica gel (DCM/methanol=40:1) to give 0.521 g of material. This material was purified by prep-TLC (silica gel, THF/hexanes/AcOH=2:4:trace) to give 0.261 g of purer material which was purified again by chromatography on silica gel (DCM/methanol=40:1) to give 0.109 g of pure product as a pale-yellow solid. Mp 84-85° C. 1H NMR (400 MHz, DMSO-d6) delta 9.23 (s, 1H), 8.68 (d, J=2.34 Hz, 1H), 8.31 (dd, J=8.50, 2.34 Hz, 1H), 7.41-7.54 (m, 2H), 7.30 (dd, J=8.20, 2.34 Hz, 1H), 7.15 (d, J=8.50 Hz, 1H), 5.02 (s, 2H), 4.32 (q, J=7.03 Hz, 2H), 1.31 (t, J=7.03 Hz, 3H). MS (ESI) m/z=300 [M+H]+.
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