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[ CAS No. 51984-63-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 51984-63-5
Chemical Structure| 51984-63-5
Structure of 51984-63-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 51984-63-5 ]

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Product Details of [ 51984-63-5 ]

CAS No. :51984-63-5 MDL No. :MFCD16610476
Formula : C6H6ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :UOTFASKFEUWXOQ-UHFFFAOYSA-N
M.W : 143.57 Pubchem ID :72212895
Synonyms :

Calculated chemistry of [ 51984-63-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.24
TPSA : 33.12 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 1.52
Log Po/w (WLOGP) : 1.75
Log Po/w (MLOGP) : 0.75
Log Po/w (SILICOS-IT) : 1.98
Consensus Log Po/w : 1.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.18
Solubility : 0.946 mg/ml ; 0.00659 mol/l
Class : Soluble
Log S (Ali) : -1.82
Solubility : 2.15 mg/ml ; 0.015 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.43
Solubility : 0.535 mg/ml ; 0.00372 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 51984-63-5 ]

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 [ 51984-63-5 ]

* 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.

  • Downstream synthetic route of [ 51984-63-5 ]

[ 51984-63-5 ] Synthesis Path-Downstream   1~8

  • 2
  • 5-chloro-6-methylpyridin-3-amine [ No CAS ]
  • [ 51984-63-5 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; water; sodium nitrite; at 0 - 70℃; for 18.0h; At 0 C, to a solution of 5-chloro-6-methylpyridin-3-amine (1.0 eq) in 1M HC1 (0.56 M) was added dropwise a solution ofNaNOz (1.1 eq) in water (3.0 M), and the reaction mixture was stirred at 0 C for 2 h, then heated to 70 C for 16 h. The reaction was quenched with sat. aq. NazCCb (20 mL), and the mixture was extracted with EtOAc. The combined organic layer was dried over anhydrous Na2SO4. The crude product was purified by flash chromatography on silica gel (eluent: DCM/MeOH =30:1) to give the title compound as a white solid. LC-MS (m/z): [M+H]+ = 144.1.
  • 3
  • [ 51984-63-5 ]
  • 5-chloro-2-iodo-6-methylpyridin-3-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
With iodine; sodium carbonate; In water; at 20℃; for 16.0h; At 0 C, to a mixture of 5-chloro-6-methylpyridin-3-ol (1.0 eq), Na2CO3 (2.0 eq) in water (1.0 M) was added I2 (1.0 eq), and the the mixture was stirred at r.t for 16 h. The mixture was extracted withEtOA, and the combined organic layers was dried over Na2SO4. The cmde product was purified by flash chromatography on silica gel (eluent: petroleum ether/EtOAc =5:1) to give the title compound as a white solid. LC-MS (m/z): [M+H]+= 270.0.
  • 4
  • [ 51984-63-5 ]
  • [ 137778-10-0 ]
  • 5
  • [ 51984-63-5 ]
  • 3-chloro-5-((2-chloropyridin-4-yl)oxy)-2,6-dimethylpyridine [ No CAS ]
  • 6
  • [ 51984-62-4 ]
  • [ 51984-63-5 ]
  • 7
  • [ 2124-55-2 ]
  • [ 51984-63-5 ]
  • 5-chloro-6-methylpyridin-3-yl 1H-indole-4-carboxylate [ No CAS ]
  • 8
  • [ 51984-63-5 ]
  • [ 46006-36-4 ]
  • 5-chloro-6-methylpyridin-3-yl 1H-benzo[d]imidazole-4-carboxylate [ No CAS ]
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