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[ CAS No. 17289-30-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 17289-30-4
Chemical Structure| 17289-30-4
Chemical Structure| 17289-30-4
Structure of 17289-30-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 17289-30-4 ]

CAS No. :17289-30-4 MDL No. :MFCD10697625
Formula : C5H8Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :UFWPWAYADRYSBA-UHFFFAOYSA-N
M.W : 167.04 Pubchem ID :12147487
Synonyms :

Calculated chemistry of [ 17289-30-4 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.22
TPSA : 17.82 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.24
Log Po/w (WLOGP) : 1.81
Log Po/w (MLOGP) : 0.67
Log Po/w (SILICOS-IT) : 1.31
Consensus Log Po/w : 1.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.0
Solubility : 1.66 mg/ml ; 0.00996 mol/l
Class : Soluble
Log S (Ali) : -1.21
Solubility : 10.2 mg/ml ; 0.0614 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.78
Solubility : 2.77 mg/ml ; 0.0166 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 17289-30-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P270-P280-P301+P312+P330-P305+P351+P338+P310-P501 UN#:3261
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 17289-30-4 ]

* 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 [ 17289-30-4 ]
  • Downstream synthetic route of [ 17289-30-4 ]

[ 17289-30-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 17289-25-7 ]
  • [ 17289-30-4 ]
YieldReaction ConditionsOperation in experiment
53.81% With thionyl chloride In dichloromethane at 0 - 20℃; Heating / reflux To a solution of intermediate 1 (5g, 44.64 [MMOL)] in CH2CI2 [(10 MI)] at [0°C] was added dropwise thionyl chloride (50 [ML)] and then the mixture was stirred at room temperature overnight and then under reflux for 3 hours and then concentrated under reduced pressure. The residue was treated with diethyl oxide and the resulting precipitate was filtered and dried. The title compound was obtained as a brown solid [(4G,] 53. 80percent); 1HNMR (300 MHz, [DS-DMSO, PPM). S] : 9.25 (s , 1H), 7.8 (s, 1H), 4.95 (s, 2H), 3.9 (s, 3H).
53.81% With thionyl chloride In dichloromethane at 20℃; for 3 h; To a solution of intermediate 22 (5g, 44.64 [MMOL)] in [CH2CI2] (10 ml) at [0°C] was added dropwise thionyl chloride (50 mi) and then the mixture was stirred at room temperature overnight and then at reflux for 3 hours. The mixture was concentrated under reduced pressure, and diethyl ether added. The resulting precipitate was filtered and dried to give the title product as a brown solid (4g, 53. [81percent) ;APOS;H] NMR (300 MHz, [D6-DMSO)] [] ppm: 9.25 (s, [1 H),] 7.8 (s, 1H), 4. 95 (s, 2H), 3.9 (s, 3H).
53.81% With thionyl chloride In dichloromethane at 0 - 20℃; Heating / reflux To a solution of intermediate 6 (5g, 44.64 [MMOL)] in CH2CI2 (10 ml) at [0°C] was added dropwise thionyl chloride (50 mi) and the mixture was stirred at room temperature overnight and then at reflux for 3 hours. The mixture was concentrated under reduced pressure and the residue taken up in diethyl ether to give a precipitate. The precipitate was filtered and dried to give the title compound [(4G,] 53. [81 percent) ;APOS;H] NMR (300 MHz, [DMSO-D6)] [6] ppm : 9.25 (s, [1 H),] 7.8 (s, [1 H),] 4.95 (s, 2H), 3.9 (s, [3H).]
Reference: [1] Patent: WO2004/13134, 2004, A2, . Location in patent: Page 26
[2] Patent: WO2004/13135, 2004, A1, . Location in patent: Page 47
[3] Patent: WO2004/13138, 2004, A2, . Location in patent: Page 23
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