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[ CAS No. 28900-10-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 28900-10-9
Chemical Structure| 28900-10-9
Structure of 28900-10-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 28900-10-9 ]

CAS No. :28900-10-9 MDL No. :MFCD00082767
Formula : C7H5ClN2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YSBNBAYNISAUIT-UHFFFAOYSA-N
M.W : 152.58 Pubchem ID :520400
Synonyms :

Calculated chemistry of [ 28900-10-9 ]      Expand+

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 : 0.0
Molar Refractivity : 38.93
TPSA : 36.68 ?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) : -5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 1.93
Log Po/w (WLOGP) : 1.92
Log Po/w (MLOGP) : 0.73
Log Po/w (SILICOS-IT) : 2.4
Consensus Log Po/w : 1.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.45
Solubility : 0.547 mg/ml ; 0.00358 mol/l
Class : Soluble
Log S (Ali) : -2.32
Solubility : 0.723 mg/ml ; 0.00474 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.1
Solubility : 0.122 mg/ml ; 0.0008 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 28900-10-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 28900-10-9 ]

* 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 [ 28900-10-9 ]

[ 28900-10-9 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 28900-10-9 ]
  • [ 56622-54-9 ]
  • 2
  • [ 28900-10-9 ]
  • [ 34107-46-5 ]
  • 3
  • [ 28900-10-9 ]
  • [ 526-08-9 ]
  • 4-(3-cyano-6-methylpyridin-2-ylamino)-N-(1-phenyl-1H-pyrazol-5-yl)benzenesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
72% With triethylamine; In N,N-dimethyl-formamide; for 18.0h;Reflux; General procedure: A mixture of 2-chloro-6-methylnicotinonitrile (II)(1.52 g, 0.01 mol) and corresponding sulfonamide derivatives (0.012 mol) in dry dimethylformamide(10 mL) containing 3 drops of trimethylamine was refluxed for 18 h then left to cool. The solid productformed upon pouring onto ice water was collected byfiltration and recrystallized from ethanol-dimethylformamide to give (III-XX), respectively.
  • 4
  • [ 28900-10-9 ]
  • [ 651-06-9 ]
  • 4-(3-cyano-6-methylpyridin-2-ylamino)-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
88% With triethylamine; In N,N-dimethyl-formamide; for 18h;Reflux; General procedure: A mixture of 2-chloro-6-methylnicotinonitrile (II)(1.52 g, 0.01 mol) and corresponding sulfonamide derivatives (0.012 mol) in dry dimethylformamide(10 mL) containing 3 drops of trimethylamine was refluxed for 18 h then left to cool. The solid productformed upon pouring onto ice water was collected byfiltration and recrystallized from ethanol-dimethylformamide to give (III-XX), respectively.
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