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[ CAS No. 2987-16-8 ] {[proInfo.proName]}

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Chemical Structure| 2987-16-8
Chemical Structure| 2987-16-8
Structure of 2987-16-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2987-16-8 ]

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Product Details of [ 2987-16-8 ]

CAS No. :2987-16-8 MDL No. :MFCD00042807
Formula : C6H12O Boiling Point : -
Linear Structure Formula :HC(O)CH2C(CH3)3 InChI Key :LTNUSYNQZJZUSY-UHFFFAOYSA-N
M.W : 100.16 Pubchem ID :76335
Synonyms :

Calculated chemistry of [ 2987-16-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 30.9
TPSA : 17.07 ?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) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 1.39
Log Po/w (WLOGP) : 1.62
Log Po/w (MLOGP) : 1.39
Log Po/w (SILICOS-IT) : 1.26
Consensus Log Po/w : 1.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.2
Solubility : 6.25 mg/ml ; 0.0624 mol/l
Class : Very soluble
Log S (Ali) : -1.35
Solubility : 4.45 mg/ml ; 0.0445 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.36
Solubility : 4.32 mg/ml ; 0.0432 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 2987-16-8 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P261-P305+P351+P338 UN#:1989
Hazard Statements:H225-H315-H319-H335 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 2987-16-8 ]

* 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 [ 2987-16-8 ]

[ 2987-16-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 2987-16-8 ]
  • [ 1454682-72-4 ]
  • 2
  • [ 2987-16-8 ]
  • [ 14150-94-8 ]
  • 3-(1,1-dimethylethyl)-5-nitropyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
72 mg With ammonium acetate; ammonia; In methanol; at 100℃; for 1h;Microwave irradiation; 0103-1 3,3-Dimethylbutanal (200 mg) was added to a solution of <strong>[14150-94-8]1-methyl-3,5-dinitropyridin-2(1H)-one</strong> (200 mg) and ammonium acetate (790 mg) in methanol (18 mL) and 7 mol/L ammonia/methanol (2 mL), followed by stirring at 100 C. for 1 hour using a microwave reaction apparatus. The reaction mixture was cooled to room temperature, the solvent was distilled off under reduced pressure, and ethyl acetate and water were added thereto. The organic layer was collected by separation, washed with a saturated sodium chloride aqueous solution, and dried over anhydrous sodium hydrogen sulfate. The obtained residue was purified by silica gel column chromatography (ethyl acetate-hexane), thereby obtaining 3-(tert-butyl)-5-nitropyridine (72 mg). 1H-NMR (CDCl3) delta: 9.28 (1H, d, J=2.7 Hz), 8.96 (1H, d, J=2.1 Hz), 8.47-8.44 (1H, m), 1.43 (9H, s).
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