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[ CAS No. 6305-95-9 ] {[proInfo.proName]}

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Chemical Structure| 6305-95-9
Chemical Structure| 6305-95-9
Structure of 6305-95-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 6305-95-9 ]

CAS No. :6305-95-9 MDL No. :MFCD00045175
Formula : C9H9ClO Boiling Point : No data available
Linear Structure Formula :- InChI Key :LWGNDIMNCPMZOF-UHFFFAOYSA-N
M.W : 168.62 Pubchem ID :229355
Synonyms :

Calculated chemistry of [ 6305-95-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.23
TPSA : 17.07 ?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) : -5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 2.28
Log Po/w (WLOGP) : 2.47
Log Po/w (MLOGP) : 2.67
Log Po/w (SILICOS-IT) : 3.13
Consensus Log Po/w : 2.51

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.59
Solubility : 0.43 mg/ml ; 0.00255 mol/l
Class : Soluble
Log S (Ali) : -2.28
Solubility : 0.894 mg/ml ; 0.0053 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.75
Solubility : 0.0302 mg/ml ; 0.000179 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.31

Safety of [ 6305-95-9 ]

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

Application In Synthesis of [ 6305-95-9 ]

* 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 [ 6305-95-9 ]

[ 6305-95-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 6305-95-9 ]
  • [ 2972-52-3 ]
  • 2-chloro-6-(2-chlorophenyl)-7-methyl-5H-pyrano[2,3-d]pyrimidin-5-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
31% A solution of 1-(2-chlorophenyl)propan-2-one (80 mg, 0.47 mmol) in anhydrousTHF (1 mL) was cooled to 0 C followed by the dropwise addition of tert-butylmagnesium chloride (2 M in diethyl ether, 0.24 mL, 0.47 mmol) and stirred at RI for 10 mm. Ihe suspension was re-cooled to 0 C before the dropwise addition of a solution of <strong>[2972-52-3]2,4-dichloropyrimidine-5-carbonyl chloride</strong> (100 mg, 0.47 mmol) in anhydrous IHF(0.5 mL) . Ihe reaction mixture was stirred at RI for 60 mm then quenched by the addition of water (5 mL), neutralised with a few drops of citric acid solution and extracted into ethyl acetate (3 x 5 mL) . Ihe combinedorganic phases were dried over Na2504, filtered and concentrated to dryness under reduced pressure. Ihe residue was purified by flash chromatography (10-60%, EtOAc in cyclohexane) to give the title compound (45 mg, 31%) as an orange solid. ‘H NMR (500 MHz, CDC13) : 6 9.39(s, 1H), 7.52 (dd, 1H), 7.34-7.42 (m, 2H), 7.22 (dd, 1H),2.30 (s, 3H) . LCMS (Method A) : RT = 1.27 mi m/z = 307,309 [M+H].
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