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[ CAS No. 344340-40-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 344340-40-5
Chemical Structure| 344340-40-5
Structure of 344340-40-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 344340-40-5 ]

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Product Details of [ 344340-40-5 ]

CAS No. :344340-40-5 MDL No. :N/A
Formula : C13H9ClN4O Boiling Point : -
Linear Structure Formula :- InChI Key :GXSZSEDUUQZLEY-UHFFFAOYSA-N
M.W : 272.69 Pubchem ID :12814957
Synonyms :

Calculated chemistry of [ 344340-40-5 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.08
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 71.31
TPSA : 60.67 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 2.73
Log Po/w (WLOGP) : 2.36
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 2.27
Consensus Log Po/w : 2.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.64
Solubility : 0.0629 mg/ml ; 0.000231 mol/l
Class : Soluble
Log S (Ali) : -3.66
Solubility : 0.0599 mg/ml ; 0.00022 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.83
Solubility : 0.00406 mg/ml ; 0.0000149 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.9

Safety of [ 344340-40-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 344340-40-5 ]

* 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 [ 344340-40-5 ]

[ 344340-40-5 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 532-27-4 ]
  • [ 87-42-3 ]
  • [ 344340-40-5 ]
  • [ 154771-44-5 ]
YieldReaction ConditionsOperation in experiment
With sodium hydride 1.) DMF, 30 deg C, 1 h, 2.) DMF, 16 h; Yield given. Multistep reaction. Yields of byproduct given;
  • 2
  • [ 70-11-1 ]
  • [ 87-42-3 ]
  • [ 344340-40-5 ]
  • [ 154771-44-5 ]
YieldReaction ConditionsOperation in experiment
1: 23% 2: 75% With potassium carbonate In acetonitrile
  • 3
  • [ 67-56-1 ]
  • [ 344340-40-5 ]
  • [ 1148034-25-6 ]
  • [ 79892-45-8 ]
YieldReaction ConditionsOperation in experiment
1: 57.6% 2: 21% With ammonia at 90℃;
  • 6
  • [ 344340-40-5 ]
  • ((3R,4S)-3-(6-chloro-9H-purin-9-yl)-4-hydroxytetrahydrothiophen-3-yl)(phenyl)methanone [ No CAS ]
  • (3-(6-chloro-9H-purin-9-yl)-4-hydroxytetrahydrothiophen-3-yl)(phenyl)methanone [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: triethylamine / dichloromethane / 48 h / 40 °C 2.1: nickel(II) triflate; C33H29N3O3 / 1,3,5-trimethyl-benzene / 0.5 h / 20 °C / Inert atmosphere 2.2: 20 °C / Inert atmosphere
  • 7
  • [ 33797-51-2 ]
  • [ 344340-40-5 ]
  • 2-(6-chloro-9H-purin-9-yl)-1-phenylprop-2-en-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
49% With triethylamine In dichloromethane at 40℃; for 48h;
Same Skeleton Products
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[ 344340-40-5 ]

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