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[ CAS No. 1538605-06-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1538605-06-9
Chemical Structure| 1538605-06-9
Structure of 1538605-06-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1538605-06-9 ]

CAS No. :1538605-06-9 MDL No. :MFCD28503007
Formula : C16H11Cl3N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :KSRLAAQEDOJQDM-UHFFFAOYSA-N
M.W : 369.63 Pubchem ID :89921772
Synonyms :

Calculated chemistry of [ 1538605-06-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 92.99
TPSA : 44.24 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.47
Log Po/w (XLOGP3) : 5.33
Log Po/w (WLOGP) : 5.27
Log Po/w (MLOGP) : 3.33
Log Po/w (SILICOS-IT) : 5.38
Consensus Log Po/w : 4.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.81
Solubility : 0.000577 mg/ml ; 0.00000156 mol/l
Class : Moderately soluble
Log S (Ali) : -6.01
Solubility : 0.00036 mg/ml ; 0.000000975 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.89
Solubility : 0.00000471 mg/ml ; 0.0000000127 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.37

Safety of [ 1538605-06-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1538605-06-9 ]

* 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 [ 1538605-06-9 ]

[ 1538605-06-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1538605-06-9 ]
  • [ 1538604-68-0 ]
  • 2
  • [ 1538605-06-9 ]
  • [ 180683-64-1 ]
  • tert-butyl ((1S,2R)-2-((6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl)amino)cyclohexyl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
45% With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; XPhos; In N,N-dimethyl acetamide; at 125℃; for 0.5h;Inert atmosphere; Microwave irradiation; A mixture of 2-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazoline (0.1 g, 0.27 mmol), <strong>[180683-64-1]tert-butyl ((1S,2S)-2-aminocyclohexyl)carbamate</strong> (75 mg, 0.35 mmol), Cs2CO3 (176 mg, 0.54 mmol), X-Phos (13 mg, 0.027 mmol) and Pd2dba3 (12.5 mg, 0.013 mmol) in DMA (1.8 mL) was degassed with N2 for 5 mins and heated in a microwave reactor at 125 C. for 30 mins. The mixture was cooled to room temperature, filtered through celite and washed with water followed by saturated brine solution. The residue was purified by silica gel column chromatography to afford tert-butyl ((1S,2R)-2-((6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl)amino)cyclohexyl)carbamate (67 mg, 45%). MS (ES+) C27H32Cl2N4O4 requires: 546, found: 547 [M+H]+.
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