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[ CAS No. 1244949-72-1 ] {[proInfo.proName]}

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Chemical Structure| 1244949-72-1
Chemical Structure| 1244949-72-1
Structure of 1244949-72-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1244949-72-1 ]

CAS No. :1244949-72-1 MDL No. :MFCD16660188
Formula : C9H11Cl2N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ORNKYVWJTKTHRG-UHFFFAOYSA-N
M.W : 264.11 Pubchem ID :45480463
Synonyms :

Calculated chemistry of [ 1244949-72-1 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.44
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.3
TPSA : 64.11 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) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 3.02
Log Po/w (WLOGP) : 2.94
Log Po/w (MLOGP) : 1.65
Log Po/w (SILICOS-IT) : 1.95
Consensus Log Po/w : 2.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.39
Solubility : 0.107 mg/ml ; 0.000404 mol/l
Class : Soluble
Log S (Ali) : -4.03
Solubility : 0.0246 mg/ml ; 0.000093 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.84
Solubility : 0.0384 mg/ml ; 0.000145 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.39

Safety of [ 1244949-72-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1244949-72-1 ]

* 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 [ 1244949-72-1 ]

[ 1244949-72-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 10132-07-7 ]
  • [ 24424-99-5 ]
  • C9H11Cl2N3O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dmap; In dichloromethane; at 20℃; for 24h; Step 1: To a solution of 2,6-dichloropyrimidin-4-amine (1 g, 6.098 mmol) and 4-dimethylaminopyridine (149 mg, 1.220 mmol) in CH2C12 (12 mL) was added ditert-butyl dicarbonate (2.66 g, 12.196 mmol). After stuffing at ft for 24 h, the reaction mixture was concentrated and the residue was diluted with EtOAc, washed with water and dried over Na2SO4. The organic layer was concentrated to afford the residue which was used to the next reaction without further purification.
  • 2
  • [ 1244949-72-1 ]
  • [ CAS Unavailable ]
  • [ 1858180-57-0 ]
YieldReaction ConditionsOperation in experiment
1.494 g Stage #1: benzyl alcohol With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 0.5h; Stage #2: C9H11Cl2N3O2 In N,N-dimethyl-formamide; mineral oil at 0 - 20℃; for 1.16667h; 73.1 To a mixture of NaH (330 mg, 6.744 mmol, 55% in mineral oil) in DMF (10 mL) was added dropwise benzylalcohol (0.7 mL, 6.744 mmol) at 0°C for 30 mm. A solution of the crude product (2.047 g, 5.620 mmol) in DMF (6 mL) was added dropwise to the reaction mixture at 0°C for 10 mm. After stuffing at ft for 1 h, the reaction mixture was diluted with EtOAc, washed with brine and dried over Na2SO4. The organic layer was filtered, concentrated under reduced pressure and the residue was purified by column chromatography to afford the desired product (1.494 g, 3.427 mmol) as a yellow oil.LC-MS (ESI, mlz) = 436.1 (M+H÷).
  • 3
  • [ 1244949-72-1 ]
  • [ 1858180-58-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.5 h / 0 °C 1.2: 1.17 h / 0 - 20 °C 2.1: sodium t-butanolate; tris-(dibenzylideneacetone)dipalladium(0); dmap / 1,4-dioxane / 17 h / 100 - 110 °C / Sealed tube
  • 4
  • [ 1244949-72-1 ]
  • [ 1858180-59-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.5 h / 0 °C 1.2: 1.17 h / 0 - 20 °C 2.1: sodium t-butanolate; tris-(dibenzylideneacetone)dipalladium(0); dmap / 1,4-dioxane / 17 h / 100 - 110 °C / Sealed tube 3.1: palladium 10% on activated carbon; hydrogen / methanol / 5.5 h / 20 °C
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