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[ CAS No. 13316-12-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13316-12-6
Chemical Structure| 13316-12-6
Structure of 13316-12-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 13316-12-6 ]

CAS No. :13316-12-6 MDL No. :MFCD16657018
Formula : C5H2ClN3S Boiling Point : No data available
Linear Structure Formula :- InChI Key :HGYFXAHDBRHZGF-UHFFFAOYSA-N
M.W : 171.61 Pubchem ID :263007
Synonyms :

Calculated chemistry of [ 13316-12-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.22
TPSA : 66.91 ?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) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 1.95
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 0.02
Log Po/w (SILICOS-IT) : 2.94
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) : -2.8
Solubility : 0.273 mg/ml ; 0.00159 mol/l
Class : Soluble
Log S (Ali) : -2.98
Solubility : 0.18 mg/ml ; 0.00105 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.84
Solubility : 0.25 mg/ml ; 0.00146 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.26

Safety of [ 13316-12-6 ]

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 [ 13316-12-6 ]

* 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 [ 13316-12-6 ]

[ 13316-12-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 2343-22-8 ]
  • [ 13316-12-6 ]
  • 7-(5-fluoroindolin-1-yl)thiazolo[5,4-d]pyrimidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
27% With hydrogenchloride; In 1,4-dioxane; isopropyl alcohol; at 100℃; for 0.5h;Microwave irradiation; 7-Chlorothiazolo[5,4-d]pyrimidine (50 mg, 0.29 mmol), <strong>[2343-22-8]5-fluoroindoline</strong> (42 mg, 0.31 mmol), 4M HCI in dioxane (0.075 ml) in IPA (0.7ml) were irradiated in the microwave at 100 C for 30 mm. The precipitate was filtered and washed with methanol. The residuewas purified by filtration through an aminopropyl cartridge eluting with DCM:MeOH (10:1) to give a green solid (23 mg, 27%). 1H NMR (400 MHz, DM50-cl6) 6 ppm 3.29 (t, J=8.47 Hz, 2 H), 4.74 - 4.92 (m, 2 H), 7.08 (td, J9.16, 2.75 Hz, I H), 7.15 - 7.26 (m, I H), 8.61 (dd, J8.93, 4.81 Hz, I H), 8.64 (s, I H), 9.34 (s, I H).
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