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[ CAS No. 903129-71-5 ] {[proInfo.proName]}

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Chemical Structure| 903129-71-5
Chemical Structure| 903129-71-5
Structure of 903129-71-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 903129-71-5 ]

CAS No. :903129-71-5 MDL No. :MFCD08273919
Formula : C11H13Cl2N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :WUYSMOCOXBLFKK-UHFFFAOYSA-N
M.W : 290.15 Pubchem ID :17998715
Synonyms :

Calculated chemistry of [ 903129-71-5 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.55
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 72.43
TPSA : 55.32 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) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.07
Log Po/w (XLOGP3) : 2.42
Log Po/w (WLOGP) : 2.35
Log Po/w (MLOGP) : 1.53
Log Po/w (SILICOS-IT) : 2.4
Consensus Log Po/w : 2.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.21
Solubility : 0.178 mg/ml ; 0.000614 mol/l
Class : Soluble
Log S (Ali) : -3.22
Solubility : 0.173 mg/ml ; 0.000597 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.67
Solubility : 0.0628 mg/ml ; 0.000216 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.62

Safety of [ 903129-71-5 ]

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 [ 903129-71-5 ]

* 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.

  • Upstream synthesis route of [ 903129-71-5 ]
  • Downstream synthetic route of [ 903129-71-5 ]

[ 903129-71-5 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 903129-71-5 ]
  • [ 1190927-74-2 ]
YieldReaction ConditionsOperation in experiment
93% With hydrogenchloride In 1,4-dioxane; dichloromethane; water at 20℃; for 1 h; 284 mg compound (h) was dissolved in DCM, 5.7 ml hydrochloric acid in 1,4-dioxane was added, the mixture was stirred at room temperature for 1h. After TLC detection, the compound was dried to give 250 mg beige solid powder compound (i), the yield is 93percent.
Reference: [1] Patent: CN102584828, 2016, B, . Location in patent: Paragraph 0117-0119
[2] Patent: WO2016/210331, 2016, A1, . Location in patent: Paragraph 0317; 0318
  • 2
  • [ 785775-01-1 ]
  • [ 24424-99-5 ]
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YieldReaction ConditionsOperation in experiment
23% With triethylamine In dichloromethane at 20℃; for 3 h; After dissolving 17.67 g Boc anhydride in DCM, compound (g) was added dropwise at 0°C, triethylamine 23.417 ml was added, and the mixture was stirred at room temperature for 3h. After TLC detection, the mixture was washed three times, the organic phase dried with anhydrous Na2SO4, and subjected to column chromatography using DCM: MeOH=20:1(v/v) as the mobile phase, to obtain 4.12g of pale yellow solid compound (h), the yield is 23percent.
Reference: [1] Patent: CN102584828, 2016, B, . Location in patent: Paragraph 0114-0116
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  • [ 779323-58-9 ]
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Reference: [1] Patent: CN102584828, 2016, B,
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  • [ 3783-61-7 ]
  • [ 903129-71-5 ]
Reference: [1] Patent: CN102584828, 2016, B,
  • 5
  • [ 795-18-6 ]
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Reference: [1] Patent: CN102584828, 2016, B,
  • 6
  • [ 1027-35-6 ]
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Reference: [1] Patent: CN102584828, 2016, B,
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