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[ CAS No. 131109-75-6 ] {[proInfo.proName]}

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Chemical Structure| 131109-75-6
Chemical Structure| 131109-75-6
Structure of 131109-75-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 131109-75-6 ]

CAS No. :131109-75-6 MDL No. :MFCD11656222
Formula : C7H6ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :GMXZSVFWDQBSFR-UHFFFAOYSA-N
M.W : 155.58 Pubchem ID :14644972
Synonyms :

Calculated chemistry of [ 131109-75-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.44
TPSA : 29.96 Ų

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) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 1.5
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : 0.73
Log Po/w (SILICOS-IT) : 2.29
Consensus Log Po/w : 1.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.13
Solubility : 1.16 mg/ml ; 0.00745 mol/l
Class : Soluble
Log S (Ali) : -1.74
Solubility : 2.85 mg/ml ; 0.0183 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.17 mg/ml ; 0.00109 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 131109-75-6 ]

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 [ 131109-75-6 ]

* 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 [ 131109-75-6 ]
  • Downstream synthetic route of [ 131109-75-6 ]

[ 131109-75-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 917-64-6 ]
  • [ 38180-46-0 ]
  • [ 131109-75-6 ]
Reference: [1] Zeitschrift fuer Chemie (Stuttgart, Germany), 1990, vol. 30, # 7, p. 245 - 246
[2] Patent: WO2004/55003, 2004, A1, . Location in patent: Page 68
[3] Patent: WO2005/23807, 2005, A2, . Location in patent: Page/Page column 57
[4] Patent: US2005/215575, 2005, A1, . Location in patent: Page/Page column 19
  • 2
  • [ 75-16-1 ]
  • [ 38180-46-0 ]
  • [ 131109-75-6 ]
YieldReaction ConditionsOperation in experiment
58 g
Stage #1: for 2 h; Cooling with ice
Stage #2: With hydrogenchloride; water In tetrahydrofuran for 0.5 h; Cooling with ice
In a mixture of 54 g of 3-chloropyridine-2-carbonitrile and 300 mL of THF, 500 g of 1 M methylmagnesium bromide THF solution was added dropwise under ice cooling. The reaction mixture was stirred for 2 hours under ice cooling. The reaction mixture obtained was added to 2N hydrochloric acid under ice cooling, and the mixture was stirred for 30 minutes. A 1N sodium hydroxide aqueous solution was added to the mixture, and the mixture was adjusted to pH 8, followed by extraction with ethyl acetate. After washing the organic layer with saturated brine, the organic layer was dried with anhydrous sodium sulfate. The organic layer was concentrated under reduced pressure to obtain 58 g of an intermediate (12-1)
58 g
Stage #1: for 2 h; Cooling with ice
Stage #2: With hydrogenchloride; water In tetrahydrofuran for 0.5 h; Cooling with ice
Preparation Example 2(1) (0639) To 3-chloropyridine-2-carbonitrile 54 g, and THF 300 mL, 1M THF solution of methyl magnesium bromide 500 mg was added dropwise under ice-cooling. The obtained reaction mixtures were stirred under ice-cooling for 2 hours. The obtained reaction mixtures were added to 2N hydrochloric acid under ice-cooling, and stirred for 30 minutes. To the mixtures was added 1N sodium hydroxide solution to adjust to pH 8, and the mixtures were extracted with ethyl acetate. The obtained organic layer was washed with brine and dried over anhydrous sodium sulfate. The organic layer was concentrated to give the Intermediate compound (4-1) 58 g. 1H-NMR (CDCl3) δ: 8.55 (1H, dd), 7.80 (1H, dd), 7.38 (1H, dd), 2.70 (3H, s).
58 g
Stage #1: for 2 h; Cooling with ice
Stage #2: With hydrogenchloride In tetrahydrofuran; water for 0.5 h; Cooling with ice
Preparation Example 12(1) To a mixture of 3-chloropyridine-2-carbonitrile 54 g and THF 300 mL was added dropwise 1M methylmagnesium bromide solution in THF 500 g under ice-cooling. The reaction mixtures were stirred under ice-cooling for 2 hours. To 2N hydrochloric acid was added the resulting reaction mixtures under ice-cooling, and the mixtures were stirred for 30 minutes. The mixtures were made pH 8 with a 1N aqueous sodium hydroxide solution, and then the mixtures were extracted with ethyl acetate. The organic layers were washed with saturated brine, and then the organic layers were dried over anhydrous sodium sulfate. The organic layers were concentrated under reduced pressure to give an intermediate compound (12-1) 58 g.1H-NMR (CDCl3) δ: 8.55 (1H, dd), 7.80 (1H, dd), 7.38 (1H, dd), 2.70 (3H, s).
Reference: [1] Patent: JP2017/36339, 2017, A, . Location in patent: Paragraph 0178
[2] Patent: US2017/295787, 2017, A1, . Location in patent: Paragraph 0639
[3] Patent: US2017/305896, 2017, A1, . Location in patent: Paragraph 0621
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