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[ CAS No. 2273-93-0 ] {[proInfo.proName]}

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Chemical Structure| 2273-93-0
Chemical Structure| 2273-93-0
Structure of 2273-93-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2273-93-0 ]

CAS No. :2273-93-0 MDL No. :MFCD00039690
Formula : C6H4Cl2N4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :HVMUWHZAZGTMJK-UHFFFAOYSA-N
M.W : 203.03 Pubchem ID :75281
Synonyms :

Calculated chemistry of [ 2273-93-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.61
TPSA : 43.6 ?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) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : 1.98
Log Po/w (WLOGP) : 1.67
Log Po/w (MLOGP) : 0.93
Log Po/w (SILICOS-IT) : 1.75
Consensus Log Po/w : 1.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.9
Solubility : 0.255 mg/ml ; 0.00126 mol/l
Class : Soluble
Log S (Ali) : -2.52
Solubility : 0.611 mg/ml ; 0.00301 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.97
Solubility : 0.22 mg/ml ; 0.00108 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 2273-93-0 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338-P310 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2273-93-0 ]

* 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 [ 2273-93-0 ]

[ 2273-93-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 2273-93-0 ]
  • [ 53332-78-8 ]
  • 2-chloro-7-methyl-N-(thiazol-2-ylmethyl)-7H-purin-6-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
58% With triethylamine; In 1,4-dioxane; at 75℃;Inert atmosphere; Example 19.2-Chloro-7-methyl-N-(thiazol-2-ylmethyl)-7H-purin-6-amine A mixture of 2,6-dichloro-7-methyl-7H-purine (60 mg, 0.30 mmol), thiazol-2- ylmethanamine dihydrochloride (67 mg, 0.36 mmol) and triethylamine (0.15 mL, 1.05 mmol) in 1,4-dioxane (2 mL) was stirred at 75 C overnight. After this time the mixture was concentrated and the residue purified by column chromatography (silica gel, 0-6% MeOH in CH2Cl2) to afford the title compound as a white solid (48 mg, 58%): ESI MS (M+H) m/z 281; 1H NMR (300 MHz, DMSO-d6) G 8.27 (br s, 2H), 7.75 (d, J = 3.3 Hz, 1H), 7.63 (d, J = 3.3 Hz, 1H), 4.95 (d, J = 5.7 Hz, 2H), 4.03 (s, 3H).
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