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[ CAS No. 79-77-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 79-77-6
Chemical Structure| 79-77-6
Structure of 79-77-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 79-77-6 ]

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Product Details of [ 79-77-6 ]

CAS No. :79-77-6 MDL No. :MFCD00001549
Formula : C13H20O Boiling Point : -
Linear Structure Formula :C6H6(CH3)3CHCHCOCH3 InChI Key :PSQYTAPXSHCGMF-BQYQJAHWSA-N
M.W : 192.30 Pubchem ID :638014
Synonyms :
β-Lonone
Chemical Name :(E)-4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one

Calculated chemistry of [ 79-77-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.62
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.48
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) : -5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.75
Log Po/w (XLOGP3) : 2.91
Log Po/w (WLOGP) : 3.66
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 3.81
Consensus Log Po/w : 3.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.73
Solubility : 0.355 mg/ml ; 0.00185 mol/l
Class : Soluble
Log S (Ali) : -2.93
Solubility : 0.226 mg/ml ; 0.00118 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.1
Solubility : 0.154 mg/ml ; 0.000802 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.38

Safety of [ 79-77-6 ]

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 [ 79-77-6 ]

* 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 [ 79-77-6 ]

[ 79-77-6 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 2346-00-1 ]
  • [ 79-77-6 ]
  • [ 55089-94-6 ]
  • 2
  • [ 79-77-6 ]
  • [ 472-86-6 ]
  • 3
  • [ 79-77-6 ]
  • [ 14150-94-8 ]
  • 2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-5-nitropyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
79% With ammonium acetate; In ethanol; at 80℃; for 6h;Microwave irradiation; General procedure: To a solution of the dinitropyridone 1 (50 mg, 0.25 mmol) in ethanol (10 mL), 4-phenyl-3-buten-2-one (4a) (36.5 mg, 0.25 mmol) and NH4OAc (578 mg, 7.5 mmol) were added, and the resultant mixture was heated at 65 C for 24 h. After removal of the solvent, the residue was washed with benzene (3 × 10 mL) to remove unreacted ketone 4a and treated with column chromatography on silica gel (eluent: hexane/ethyl acetate =95/5) to afford 5-nitro-2-(2-phenylethenyl)pyridine (5a) (41 mg, 0.18 mmol, 72%) as a yellow powder. The reactions of the dinitropyridone 1 with other ketones 4b-f or 10a-c were performed in a similar way.
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