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[ CAS No. 16889-21-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 16889-21-7
Chemical Structure| 16889-21-7
Structure of 16889-21-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 16889-21-7 ]

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Product Citations

Product Details of [ 16889-21-7 ]

CAS No. :16889-21-7 MDL No. :MFCD00047207
Formula : C7H6ClN3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :BPTYMRSBTUERSW-UHFFFAOYSA-N
M.W : 167.60 Pubchem ID :85628
Synonyms :

Calculated chemistry of [ 16889-21-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.51
TPSA : 54.7 ?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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.94
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 1.81
Log Po/w (MLOGP) : 1.78
Log Po/w (SILICOS-IT) : 1.95
Consensus Log Po/w : 1.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.64
Solubility : 0.386 mg/ml ; 0.0023 mol/l
Class : Soluble
Log S (Ali) : -2.6
Solubility : 0.422 mg/ml ; 0.00252 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.16
Solubility : 0.116 mg/ml ; 0.00069 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 16889-21-7 ]

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

Application In Synthesis of [ 16889-21-7 ]

* 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 [ 16889-21-7 ]

[ 16889-21-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1260088-72-9 ]
  • [ 16889-21-7 ]
  • C18H16ClN7O [ No CAS ]
  • 2
  • [ 1260088-72-9 ]
  • [ 16889-21-7 ]
  • C15H13Cl2N5O [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide;Heating; General procedure: A mixture of <strong>[1260088-72-9]2,4-dichloro-7,7-dimethyl-5,7-dihydrofuro[3,4-d]pyrimidine</strong>7 (257mg, 1.173 mmol), 1H-pyrazolo[4,3-c]pyridin-3-amine (291 mg, 1.735 mmol), N,N-diisopropylethylamine (0.40 mL, 2.3 mmol) and N,N-dimethylformamide (4.0 mL) was heated at 70 C for 2 hours. The reaction mixture was diluted with ethyl acetate, washed with water (2x) and brine, dried over magnesium sulfate, filtered, and evaporated in vacuo. The crude product was purified via flash chromatography on silica gel (24 silica, solvent gradient: 0-100% ethyl acetate in dichloromethane followed by 10% methanol indichloromethane) to yield 176.7 mg of the title compound.
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