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[ CAS No. 90562-34-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 90562-34-8
Chemical Structure| 90562-34-8
Structure of 90562-34-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 90562-34-8 ]

CAS No. :90562-34-8 MDL No. :MFCD08061330
Formula : C9H11Cl2N Boiling Point : -
Linear Structure Formula :- InChI Key :ZKCNWMWTLBSNCF-UHFFFAOYSA-N
M.W : 204.10 Pubchem ID :44784833
Synonyms :

Calculated chemistry of [ 90562-34-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.32
TPSA : 12.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.72
Log Po/w (WLOGP) : 2.93
Log Po/w (MLOGP) : 2.93
Log Po/w (SILICOS-IT) : 3.08
Consensus Log Po/w : 2.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.82
Solubility : 0.031 mg/ml ; 0.000152 mol/l
Class : Soluble
Log S (Ali) : -3.66
Solubility : 0.0442 mg/ml ; 0.000217 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.89
Solubility : 0.0265 mg/ml ; 0.00013 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.59

Safety of [ 90562-34-8 ]

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

Application In Synthesis of [ 90562-34-8 ]

* 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 [ 90562-34-8 ]

[ 90562-34-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 108464-34-2 ]
  • [ 90562-34-8 ]
  • [ 1224638-41-8 ]
YieldReaction ConditionsOperation in experiment
10% With triethylamine; HATU; In N,N-dimethyl-formamide; at 110.0℃; for 0.5h;Microwave irradiation; Example 33 (7-Chloro-3,4-dihydro-2H-quinolin-1-yl)-[2-(2,5-dichloro-phenoxy)-pyridin-3-yl]-methanone To a solution of 2-(2,5-dichloro-phenoxy)-nicotinic acid (42.6 mg, 0.15 mmol, 1.0 equiv; Example 31, Step 1) in anhydrous DMF (1.5 mL) was added <strong>[90562-34-8]7-chloro-1,2,3,4-tetrahydro-quinoline hydrochloride</strong> (33.7 mg, 0.17 mmol, 1.1 equiv; [CAS RN 90562-34-8]), triethylamine (30.4 mg, 42 muL, 0.3 mmol, 2.0 equiv; [CAS RN 121-44-8]) and HATU (62.7 mg, 0.17 mmol, 1.1 equiv; [CAS RN 148893-10-1]). The reaction mixture was heated by microwave irradiation to 110 C. for 30 min. Removal of the solvent mixture under reduced pressure and purification by preparative HPLC on reversed phase (Xterra PrepMSC 18, 5 mum, 19*50 mm column equipped with a Gilson Liquid Handler 215 autosampler, two Rainin Dynamax SD-300 pumps, a Sedex ELSD 75 lightscatter and a Dionex UVD 340S UV detector) eluding with a gradient of acetonitrile/water provided 6 mg (10%) of the title compound. MS (ISP): 435.0 [M+H]+.
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