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[ CAS No. 34328-61-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 34328-61-5
Chemical Structure| 34328-61-5
Structure of 34328-61-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 34328-61-5 ]

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Product Citations

Product Details of [ 34328-61-5 ]

CAS No. :34328-61-5 MDL No. :MFCD00011735
Formula : C7H4ClFO Boiling Point : -
Linear Structure Formula :- InChI Key :GVORVQPNNSASDM-UHFFFAOYSA-N
M.W : 158.56 Pubchem ID :593866
Synonyms :

Calculated chemistry of [ 34328-61-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.8
TPSA : 17.07 ?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) : -5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 2.2
Log Po/w (WLOGP) : 2.71
Log Po/w (MLOGP) : 2.48
Log Po/w (SILICOS-IT) : 3.04
Consensus Log Po/w : 2.4

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.59
Solubility : 0.41 mg/ml ; 0.00259 mol/l
Class : Soluble
Log S (Ali) : -2.19
Solubility : 1.02 mg/ml ; 0.00642 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.0938 mg/ml ; 0.000592 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.24

Safety of [ 34328-61-5 ]

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

Application In Synthesis of [ 34328-61-5 ]

* 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 [ 34328-61-5 ]

[ 34328-61-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 34328-61-5 ]
  • [ 265321-06-0 ]
  • [ 50607-30-2 ]
  • 10-(3-chloro-4-fluorophenyl)-3,4,6,10-tetrahydro-2H-pyrano[3,4-b][1,6]naphthyridine-1,9(5H,8H)-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
In ethanol; EXAMPLE 44 10-(3-chloro-4-fluorophenyl)-3,4,6,10-tetrahydro-2H-pyrano [3,4-b][1,6]naphthyridine-1,9(5H,8H)-dione A mixture of the product from Example 11C (0.023 g, 0.2 mmol), <strong>[50607-30-2]piperidine-2,4-dione</strong> (Nakagawa, S., Heterocycles (1979), 13, 477-495) (0.23 g, 0.2 mmol), 3-chloro-4-fluorobenzaldehyde (0.032 g, 0.2 mmol) and ethanol (2 mL) was heated to 80° C. for 60 hours and cooled to ambient temperature. The resulting solid was collected by filtration, washed with ethanol and dried under vacuum to provide the title compound. MS (APCI(+)) m/z 349 (M+H)+; MS (APCI(-)) m/z 347 (M-H)-; 1H NMR (DMSO-d6) delta 2.34-2.57 (m, 2H), 3.13-3.28 (m, 2H), 4.00 (s, 2H), 4.45 (AB q, 2H), 4.96 (s, 1H), 7.08 (d, 1H), 7.17 (ddd, 1H), 7.26 (t, 1H), 7.28 (dd, 1H), 9.55 (s, 1H).
  • 2
  • [ 34328-61-5 ]
  • [ 192702-01-5 ]
  • 3
  • [ 39745-40-9 ]
  • [ 34328-61-5 ]
  • 2-chloro-N-(3-chloro-4-fluorobenzyl)pyridin-3-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With trifluoroacetic acid; Step A: To a stirred solution of <strong>[39745-40-9]3-amino-2-chloro-6-methylpyridine</strong> (1 g, 7 mmol), 4-fluoro-3-chlorobenzaldehyde (0.98 mL, 8.4 mmol) and EtOAc (11 mL) at RT under argon was added TFA (1.1 mL, 14 mmol). The solution was stirred 5 min, then NaBH(OAc)3 (1.93 g, 9.1 mmol) was added in two portions. LC/MS indicates the reaction is complete after about 60 min. The reaction was diluted with EtOAc and treated with aqueous 10% NaOH (about 14 mL), until the pH was about 8. The aqueous layer was separated and extracted with EtOAc (2*). The combined organic layers were washed with brine, dried over Na2SO4 and concentrated to give the crude product as a dark thick oil. The material was triturated with MeOH and the solid dried under vacuum to give 2-chloro-N-(3-chloro-4-fluorobenzyl)pyridin-3-amine, 863 mg (43%) of the product as a light tan solid.
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Technical Information

? Alkyl Halide Occurrence ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Julia-Kocienski Olefination ? Kinetics of Alkyl Halides ? Knoevenagel Condensation ? Kumada Cross-Coupling Reaction ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nozaki-Hiyama-Kishi Reaction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reformatsky Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Stetter Reaction ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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