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[ CAS No. 40932-43-2 ] {[proInfo.proName]}

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Chemical Structure| 40932-43-2
Chemical Structure| 40932-43-2
Structure of 40932-43-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 40932-43-2 ]

CAS No. :40932-43-2 MDL No. :MFCD01646148
Formula : C6H7ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :GAZKXXATBWGUHZ-UHFFFAOYSA-N
M.W : 142.59 Pubchem ID :15164127
Synonyms :

Calculated chemistry of [ 40932-43-2 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.55
TPSA : 24.92 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) : -5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 1.8
Log Po/w (WLOGP) : 1.59
Log Po/w (MLOGP) : 0.75
Log Po/w (SILICOS-IT) : 1.68
Consensus Log Po/w : 1.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 0.739 mg/ml ; 0.00518 mol/l
Class : Soluble
Log S (Ali) : -1.94
Solubility : 1.63 mg/ml ; 0.0114 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.06
Solubility : 0.126 mg/ml ; 0.000881 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 40932-43-2 ]

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 [ 40932-43-2 ]

* 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.

  • Upstream synthesis route of [ 40932-43-2 ]
  • Downstream synthetic route of [ 40932-43-2 ]

[ 40932-43-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 6298-19-7 ]
  • [ 74-88-4 ]
  • [ 40932-43-2 ]
YieldReaction ConditionsOperation in experiment
89%
Stage #1: With lithium diisopropyl amide In tetrahydrofuran at -78 - 0℃; for 1 h;
Stage #2: at -78 - 20℃; for 16 h;
To a solution of 2-chloro-3-pyridinamine (0.0465 mol) in THF (45ml) at-78°C under N2 flow, LDA 2. 0M (0.0513 mol) was added dropwise. The mixture was allowed to warm to 0°C and was stirred for 1 hour and then cooled TO-78°C. Then CH3I (0.0582 mol) was added and the reaction mixture was allowed to warm to room temperature and was stirred for 16 hours. A saturated NH4CL-SOLUTION was added and the mixture was extracted with AcOEt. The separated organic layer was dried (NA2S04), filtered and the solvent was evaporated. The residue was purified by short open column chromatography over silica gel (eluent: hexane/AcOEt 80/20). The product fractions were collected and the solvent was evaporated. Yield: 5. 91g of intermediate compound 1 (89percent).
Reference: [1] Patent: WO2004/106298, 2004, A1, . Location in patent: Page 19-20
[2] Synthesis, 1999, # 11, p. 1893 - 1902
[3] Advanced Functional Materials, 2018, vol. 28, # 44,
[4] Patent: US2004/19051, 2004, A1, . Location in patent: Page 11
  • 2
  • [ 209798-48-1 ]
  • [ 40932-43-2 ]
Reference: [1] Organic Letters, 2012, vol. 14, # 7, p. 1764 - 1767
[2] Patent: EP3299371, 2018, A1,
[3] Patent: US2018/148451, 2018, A1,
  • 3
  • [ 6298-19-7 ]
  • [ 40932-43-2 ]
Reference: [1] Journal of the Chemical Society, 1957, p. 442,443
[2] Patent: EP3299371, 2018, A1,
[3] Patent: US2018/148451, 2018, A1,
  • 4
  • [ 106320-35-8 ]
  • [ 40932-43-2 ]
Reference: [1] Journal of the Chemical Society, 1957, p. 442,443
  • 5
  • [ 100062-14-4 ]
  • [ 40932-43-2 ]
Reference: [1] Journal of the Chemical Society, 1957, p. 442,443
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