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[ CAS No. 351227-42-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 351227-42-4
Chemical Structure| 351227-42-4
Structure of 351227-42-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 351227-42-4 ]

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Product Details of [ 351227-42-4 ]

CAS No. :351227-42-4 MDL No. :MFCD11520341
Formula : C5H4ClIN2 Boiling Point : -
Linear Structure Formula :- InChI Key :UOICMMKVFPTQMX-UHFFFAOYSA-N
M.W : 254.46 Pubchem ID :18407040
Synonyms :

Calculated chemistry of [ 351227-42-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.37
TPSA : 38.91 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.56
Log Po/w (XLOGP3) : 1.78
Log Po/w (WLOGP) : 1.93
Log Po/w (MLOGP) : 1.36
Log Po/w (SILICOS-IT) : 2.32
Consensus Log Po/w : 1.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.03
Solubility : 0.236 mg/ml ; 0.000928 mol/l
Class : Soluble
Log S (Ali) : -2.22
Solubility : 1.55 mg/ml ; 0.00609 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.24
Solubility : 0.148 mg/ml ; 0.000581 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.11

Safety of [ 351227-42-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 351227-42-4 ]

* 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.

  • Downstream synthetic route of [ 351227-42-4 ]

[ 351227-42-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 400777-00-6 ]
  • [ 351227-42-4 ]
YieldReaction ConditionsOperation in experiment
93% Step c: 6-chloro-4-iodopyridin-3-amine The solution of tert-butyl 6-chloro-4-iodopyridin-3-ylcarbamate (10.0 g, 28 mmol) in 3M HCl (600 mL) was heated at 60 C. for 12 h. The mixture was allowed to cool to room temperature and treated with sat. NaHCO3 to pH=8. The aqueous layer was extracted with ethyl acetate (100 mL*3). The combined organic layers were washed with brine, dried over anhydrous Na2SO4, concentrated and purified by chromatography on silica gel (10% ethyl acetate in petroleum ether as eluant) to afford 6-chloro-4-iodopyridin-3-amine (6.6 g, 93%). 1H-NMR (CDCl3, 400 MHz) delta 7.81 (s, 1H), 7.60 (s, 1H), 4.13 (br s, 2H).
90% (6-Chloro-4-iodo-pyridin-3-yl)-carbamic acid tert-butyl ester (3.67 g, 10.3 mmol) was dissolved in DCM (32 mL) and TFA (8 mL) was added. The reaction mixture was stirred at ambient temperature for 2 h and then evaporated in vacuo. The resultant residue was treated with 5N aqueous sodium hydroxide solution (25 mL), diluted with water (100 mL) and extracted into ethyl acetate (2 x 100 mL). The combined organic layer was dried over anhydrous sodium sulfate, filtered and evaporated in vacuo to afford the title compound as yellow solid (2.37 g, 90%). 1H NMR (CD3OD, 300MHz): 7.80 (s, 1H), 7.60 (s, 1H), 4.14 (s, 2H). LCMS (Method B): RT = 3.00 min, M+H+ = 255.
82% With trifluoroacetic acid; In dichloromethane; ethyl acetate; 6-Chloro-4-iodo-3-pyridinamine Trifluoroacetic acid (2.4 mL) was added to a solution of <strong>[400777-00-6]1,1-dimethylethyl (6-chloro-4-iodo-3-pyridinyl)carbamate</strong> (Description 7, 2.2 g, 6.2 mmol) in dichloromethane (50 mL) and the mixture was stirred at room temperature for 24 h. The solvent was evaporated under reduced pressure and the residue was dissolved in ethyl acetate. The mixture was washed with aqueous sodium hydroxide (1M), dried (MgSO4) and the solvent was evaporated under reduced pressure. The residue was purified by flash column chromatography on silica gel, eluding with isohexane/EtOAc (70:30), to give the title compound as a yellow solid (1.3 g, 82%). 1H NMR (360 MHz, CDCl3) delta 7.80 (1H, s), 7.60 (1H, s), and 4.13 (2H, br s). m/z (ES+) 255, 257 (M+1).
Preparation 8 : 6-Chloro-4-io The title compound was prepared according to the method described in US 2002/0022624 Al from the compound of Preparation 7. delta? (CDCl3): 4.12 (2H, br s), 7.60 (IH, s), 7.79 (IH, s).

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