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[ CAS No. 2402-77-9 ] {[proInfo.proName]}

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Chemical Structure| 2402-77-9
Chemical Structure| 2402-77-9
Structure of 2402-77-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2402-77-9 ]

CAS No. :2402-77-9 MDL No. :MFCD00006229
Formula : C5H3Cl2N Boiling Point : -
Linear Structure Formula :- InChI Key :MAKFMOSBBNKPMS-UHFFFAOYSA-N
M.W : 147.99 Pubchem ID :16988
Synonyms :

Calculated chemistry of [ 2402-77-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.26
TPSA : 12.89 ?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) : -5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 2.11
Log Po/w (WLOGP) : 2.39
Log Po/w (MLOGP) : 1.68
Log Po/w (SILICOS-IT) : 2.73
Consensus Log Po/w : 2.14

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.64
Solubility : 0.338 mg/ml ; 0.00228 mol/l
Class : Soluble
Log S (Ali) : -2.01
Solubility : 1.44 mg/ml ; 0.00974 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.24
Solubility : 0.0859 mg/ml ; 0.000581 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 2402-77-9 ]

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 [ 2402-77-9 ]

* 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 [ 2402-77-9 ]

[ 2402-77-9 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 2402-77-9 ]
  • [ 13529-27-6 ]
  • 5-(3-chloropyridin-2-yl)-furan-2-carbaldehyde [ No CAS ]
  • 2
  • [ 2402-77-9 ]
  • [ 184416-83-9 ]
  • 3
  • [ 2402-77-9 ]
  • [ 1416551-60-4 ]
  • 4
  • [ 2402-77-9 ]
  • [ 175883-62-2 ]
  • 3-chloro-2-(4-methoxy-3-methylphenyl)pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
5.41 g With potassium phosphate; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In 1,4-dioxane; water; at 80℃; for 8h; Reference Production Example 20 (1312) A mixture of 3.92 g of <strong>[175883-62-2]4-methoxy-3-methylphenylboronic acid</strong>, 3.50 g of 2,3-dichloropyridine, 0.39 g of [1,1?-bis(diphenylphosphino)ferrocene]palladium(II) dichloride dichloromethane adduct, 20.1 g of tripotassium phosphate, 50 mL of 1,4-dioxane, and 50 mL of water was stirred at 80 C. for 8 hours. After cooling, the reaction mixture was filtered and the filtrate was extracted with ethyl acetate. The organic layer was washed with water and a saturated saline solution, dried over anhydrous sodium sulfate, and then concentrated under reduced pressure. The residue thus obtained was subjected to silica gel column chromatography to obtain 5.41 g of 3-chloro-2-(4-methoxy-3-methylphenyl)pyridine (hereinafter referred to as the intermediate (PME1)). (1313) 1H-NMR (CDCl3) delta: 2.28 (3H, s), 3.89 (3H, s), 6.90 (1H, d, J=8.5 Hz), 7.17 (1H, dd, J=8.1, 4.7 Hz), 7.55 (1H, s), 7.60 (1H, dd, J=8.5, 1.8 Hz), 7.77 (1H, dd, J=8.1, 1.8 Hz), 8.56 (1H, dd, J=4.6, 1.4 Hz).
  • 5
  • [ 2402-77-9 ]
  • [ 175883-62-2 ]
  • 3-chloro-2-(4-hydroxy-3-methylphenyl)pyridine [ No CAS ]
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