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[ CAS No. 252056-70-5 ] {[proInfo.proName]}

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Chemical Structure| 252056-70-5
Chemical Structure| 252056-70-5
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Product Details of [ 252056-70-5 ]

CAS No. :252056-70-5 MDL No. :MFCD07375122
Formula : C7H7N3 Boiling Point : -
Linear Structure Formula :- InChI Key :MXGVUDGLKVQZPB-UHFFFAOYSA-N
M.W : 133.15 Pubchem ID :21864566
Synonyms :

Calculated chemistry of [ 252056-70-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.32
TPSA : 62.7 Ų

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) : -6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.12
Log Po/w (XLOGP3) : 0.59
Log Po/w (WLOGP) : 0.85
Log Po/w (MLOGP) : -0.48
Log Po/w (SILICOS-IT) : 1.04
Consensus Log Po/w : 0.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.48
Solubility : 4.4 mg/ml ; 0.033 mol/l
Class : Very soluble
Log S (Ali) : -1.48
Solubility : 4.41 mg/ml ; 0.0331 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.1
Solubility : 1.05 mg/ml ; 0.00785 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 252056-70-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 252056-70-5 ]

* 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.

  • Upstream synthesis route of [ 252056-70-5 ]
  • Downstream synthetic route of [ 252056-70-5 ]

[ 252056-70-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 252056-70-5 ]
  • [ 156072-86-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 1999, vol. 7, # 9, p. 1845 - 1855
  • 2
  • [ 7758-89-6 ]
  • [ 252056-70-5 ]
  • [ 156072-84-3 ]
YieldReaction ConditionsOperation in experiment
59% With hydrogenchloride; sodium nitrite In water (c)
5-Chloro-3-methyl-pyridine-2-carbonitrile.
To a brown emulsion of 5-amino-3-methyl-pyridine-2-carbonitrile (1.35 g, 10.1 mmol), copper (I) chloride (2.11 g, 21.3 mmol) and 12 N HCl (3.6 mL) at 0° C. was added slowly a clear solution of sodium nitrite (0.770 g, 11.1 mmol) in water (3.3 mL).
The resulting green suspension was stirred at 0° C. for an additional 10 min and then equilibrated to room temperature.
The green suspension was then extracted with diethyl ether (4*200 mL), dried over Na2SO4, and the solvent was removed by evaporation.
The residue was purified by flash column chromatography (silica gel, elution with EtOAc:hexanes, 1:5), to give 0.913 g (59percent) of the title compound as a white solid. 1H NMR (CDCl3): 8.50 (d, 1H, J=2.2 Hz), 7.68 (d, 1H, J=2.2 Hz), 2.57 (s, 3H).
Reference: [1] Patent: US2004/127521, 2004, A1,
  • 3
  • [ 252056-70-5 ]
  • [ 228867-86-5 ]
YieldReaction ConditionsOperation in experiment
89% With sulfuric acid; sodium nitrite In water at 0 - 100℃; for 3 h; Sodium nitrite (1.6 M aqueous solution containing 10.3 g of sodium nitrite, 149 mmol) was slowly added to a 0 °C solution of C35 (18.0 g, 135 mmol) in water (243 mL) and concentrated sulfuric acid (67.5 mL). The reaction mixture was warmed to room temperature and then stirred at 100 °C for 3 hours, whereupon it was cooled and extracted with ethyl acetate (3 x 75 mL). The combined organic layers were washed with water (2 x 75 mL) and with saturated aqueous sodium chloride solution (2 x 75 mL), dried, filtered, and concentrated under reduced pressure to afford the product as a yellow solid. Yield: 16 g, 120 mmol, 89percent.1H NMR (400 MHz, DMSO-d6) δ 1 1 .07 (br s, 1 H), 8.08 (d, J=2.6 Hz, 1 H), 7.20 (d, J=2.3 Hz, 1 H), 2.40 (s, 3H)
89% With sulfuric acid; sodium nitrite In water at 0 - 100℃; for 3 h; Sodium nitrite (1.6 M aqueous solution containing 10.3 g of sodium nitrite, 149 mmol) was slowly added to a 0 °C solution of C29 (18.0 g, 135 mmol) in water (243 mL) and concentrated sulfuric acid (67.5 mL). The reaction mixture was warmed to room temperature and then stirred at 100 °C for 3 hours, whereupon it was cooled and extracted with ethyl acetate (3 x 75 mL). The combined organic layers were washed with water (2 x 75 mL) and with saturated aqueous sodium chloride solution (2 x 75 mL), dried, filtered, and concentrated under reduced pressure to afford the product as a yellow solid. Yield: 16 g, 120 mmol, 89percent.1H NMR (400 MHz, DMSO-cie) δ 1 1 .07 (br s, 1 H), 8.08 (d, J=2.6 Hz, 1 H), 7.20 (d, J=2.3 Hz, 1 H), 2.40 (s, 3H).
89% With sulfuric acid; sodium nitrite In water at 0 - 100℃; for 3 h; Sodium nitrite (1.6 M aqueous solution containing 10.3 g of sodium nitrite, 149 mmol) was slowly added to a 0 °C solution of 5-amino-3-methylpicolinonitrile (048)(18.0 g, 135 mmol) in water (243 mL) and concentrated sulfuric acid (67.5 mL). The reaction mixture was warmed to room temperature and then stirred at 100 °C for 3 hours, whereupon it was cooled and extracted with ethyl acetate (3 x 75 mL). The combined organic layers were washed with water (2 x 75 mL) and with saturated aqueous sodium chloride solution (2 x 75 mL), dried, filtered, and concentrated underreduced pressure to afford 5-hydroxy-3-methylpicolinonitrile as a yellow solid. Yield: 16 g, 120 mmol, 89percent. 1H NMR (400 MHz, DMSO-d6) o 11.07 (brs, 1H), 8.08 (d, J=2.6 Hz, 1H), 7.20 (d, J=2.3 Hz, 1H), 2.40 (s, 3H).
Reference: [1] Patent: WO2015/155626, 2015, A1, . Location in patent: Page/Page column 89; 90
[2] Patent: WO2017/51294, 2017, A1, . Location in patent: Page/Page column 57; 58
[3] Patent: WO2017/51303, 2017, A1, . Location in patent: Page/Page column 72; 73
[4] Journal of Medicinal Chemistry, 2018, vol. 61, # 10, p. 4476 - 4504
[5] Patent: WO2017/51276, 2017, A1, . Location in patent: Page/Page column 99; 10016 g
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