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[ CAS No. 60186-16-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 60186-16-5
Chemical Structure| 60186-16-5
Structure of 60186-16-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 60186-16-5 ]

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Product Details of [ 60186-16-5 ]

CAS No. :60186-16-5 MDL No. :MFCD06659522
Formula : C5H2ClFN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :QYRFYYRMUFOIKW-UHFFFAOYSA-N
M.W : 176.53 Pubchem ID :12275768
Synonyms :

Calculated chemistry of [ 60186-16-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.03
TPSA : 58.71 ?2

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) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.07
Log Po/w (XLOGP3) : 1.74
Log Po/w (WLOGP) : 2.2
Log Po/w (MLOGP) : 1.12
Log Po/w (SILICOS-IT) : 0.37
Consensus Log Po/w : 1.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.37
Solubility : 0.756 mg/ml ; 0.00428 mol/l
Class : Soluble
Log S (Ali) : -2.59
Solubility : 0.454 mg/ml ; 0.00257 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.3
Solubility : 0.887 mg/ml ; 0.00502 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.01

Safety of [ 60186-16-5 ]

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 [ 60186-16-5 ]

* 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.

  • Downstream synthetic route of [ 60186-16-5 ]

[ 60186-16-5 ] Synthesis Path-Downstream   1~9

  • 2
  • [ 60186-16-5 ]
  • 3-amino-5-chloro-2-fluoropyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
aluminum nickel; In ethanol; hexane; ethyl acetate; Example P10 3-Amino-5-chloro-2-fluoropyridine 7.5 g (0.042 mol) of <strong>[60186-16-5]5-chloro-2-fluoro-3-nitropyridine</strong> are dissolved in 80 ml of ethanol. This solution is hydrogenated with hydrogen, in the presence of 1 g of Raney nickel catalyst, under normal pressure and at a temperature in the range from 20 to 25 C. After a hydrogenation period of 20 hours, the catalyst is removed and the solvent is evaporated off. The residue is taken up in ethyl acetate and the resultant solution is filtered through a layer of silica gel. The solvent is evaporated off and the residue is triturated in hexane. The precipitate is subsequently filtered and dried, affording 4.7 g (76%) of 3-amino-5-chloro-2-fluoropyridine, m.p. 74 C.
  • 3
  • [ 110-91-8 ]
  • [ 60186-16-5 ]
  • [ 1259439-03-6 ]
YieldReaction ConditionsOperation in experiment
In tetrahydrofuran; at 0 - 20℃; for 6.16667h;Reflux; 4-(5-Chloro-3-nitropyridin-2-yl)morpholine To a stirred solution of <strong>[60186-16-5]5-chloro-2-fluoro-3-nitropyridine</strong> (5 g, 28 mmol) in THF (40 mL) was added morpholine (4 mL, 42 mmol). The reaction was stirred at 0 C. for ten min, at rt for 1 h, and refluxed for four h. The reaction was then cooled to rt, taken up in EtOAc, and washed with satd aq. sodium bicarbonate and brine. The organic layer was dried (magnesium sulfate) and concentrated, affording 4-(5-chloro-3-nitropyridin-2-yl)morpholine as a yellow oil. Mass Spectrum (ESI) m/e=244.0 (M+1).
  • 4
  • [ 60186-16-5 ]
  • 7-chloro-4-cyclopropyl-4H-pyrido[2,3-e]-1,2,4-thiadiazine 1,1-dioxide [ No CAS ]
  • 5
  • [ 60186-16-5 ]
  • 7-chloro-4-cyclopropyl-3,4-dihydro-2H-pyrido[2,3-e]-1,2,4-thiadiazine 1,1-dioxide [ No CAS ]
  • 6
  • [ 60186-16-5 ]
  • C5H2Cl2FNO2S [ No CAS ]
  • 7
  • [ 60186-16-5 ]
  • 5-chloro-2-fluoropyridine-3-sulfonamide [ No CAS ]
  • 8
  • [ 60186-16-5 ]
  • 5-chloro-2-cyclopropylaminopyridine-3-sulfonamide [ No CAS ]
  • 9
  • [ 60186-16-5 ]
  • (S)-N-(1-aminobutan-2-yl)-5-chloro-N-methyl-2-(2H-1,2,3-triazol-2-yl)benzamide [ No CAS ]
  • (S)-5-chloro-N-(1-((5-chloro-3-nitropyridin-2-yl)amino)butan-2-yl)-N-methyl-2-(2H-1,2,3-triazol-2-yl)benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
520 mg With 1-methyl-pyrrolidin-2-one; N-ethyl-N,N-diisopropylamine; In acetonitrile; for 3.0h;Reflux; General procedure: A mixture of 2-chloro-4-phenylpyrimidine (71 mg, 0.37 mmol), Intermediate 20 (100 mg, 0.34 mmol) and DIPEA (120 muIota_, 0.68 mmol) in NMP (1 mL) was heated at 130C for 3 hrs. The reaction mixture was allowed to cool to ambient temperature and diluted with water (10 mL). The crude product was extracted into diethyl ether (20 mL), dried over Na2SO4, filtered and concentrated in vacuo. The residue was purified by chromatography on the Biotage Companion (12 g column, 0 to 100% diethyl ether in isohexane) to afford the title compound as a gum (65 mg). LCMS (Method A): Two peaks at 2.45 min and 2.66 min, 451 [M+H]+.1H NMR (400 MHz, DMSO-d6, 374 K) 8.36 (d, 0.8 H), 8.30 (bd, 0.2 H), 8.15-8.07 (m, 1 .6 H), 7.97 (bm, 0.3 H), 7.56-7.46 (m, 3.92 H), 7.46-7.24 (m, 7.38 H), 7.16-7.05 (m, 1.8 H), 6.33 (bs, 1 H), 4.41 (td, 1 H), 3.71 (m, 1 H), 3.50 (m, 1 .1 H), 3.26 (bm, 0.2 H), 2.84 (s, 0.3 H), 2.82 (s, 0.3 H), 2.63 (s, 0.3 H), 2.48 (s, 2.1 H), 1 .82 (bm, 0.7 H), 1.00 (d, 2.5 H), 0.78 (bd, 0.5 H), 0.56 (bs, 3 H).
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