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[ CAS No. 2043-61-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 2043-61-0
Chemical Structure| 2043-61-0
Structure of 2043-61-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2043-61-0 ]

CAS No. :2043-61-0 MDL No. :MFCD00001457
Formula : C7H12O Boiling Point : No data available
Linear Structure Formula :- InChI Key :KVFDZFBHBWTVID-UHFFFAOYSA-N
M.W : 112.17 Pubchem ID :16275
Synonyms :

Calculated chemistry of [ 2043-61-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.85
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) : -5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 1.81
Log Po/w (WLOGP) : 1.77
Log Po/w (MLOGP) : 1.35
Log Po/w (SILICOS-IT) : 2.15
Consensus Log Po/w : 1.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.61
Solubility : 2.76 mg/ml ; 0.0246 mol/l
Class : Very soluble
Log S (Ali) : -1.79
Solubility : 1.83 mg/ml ; 0.0163 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.21
Solubility : 7.0 mg/ml ; 0.0624 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 2043-61-0 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1989
Hazard Statements:H226-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2043-61-0 ]

* 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 [ 2043-61-0 ]

[ 2043-61-0 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 2243-82-5 ]
  • [ 2043-61-0 ]
  • [ 88413-31-4 ]
  • 2
  • [ 6914-71-2 ]
  • [ 2043-61-0 ]
  • 6-Cyclohexyl-2-oxo-tetrahydro-pyran-3-carboxylic acid methyl ester [ No CAS ]
  • 3
  • [ 3337-62-0 ]
  • [ 39687-95-1 ]
  • [ 2043-61-0 ]
  • [2-Cyclohexyl-2-(3,5-dibromo-4-hydroxy-benzoylamino)-acetylamino]-acetic acid methyl ester [ No CAS ]
  • 4
  • [ 76-05-1 ]
  • [ 2043-61-0 ]
  • [ 162167-97-7 ]
  • [1-(cyclohexymethyl)piperidin-3-yl]methanamine bis(trifluoroacetate) salt [ No CAS ]
  • 5
  • [ 57497-39-9 ]
  • [ 2043-61-0 ]
  • C11H21NO [ No CAS ]
  • 6
  • [ 35661-51-9 ]
  • [ 2043-61-0 ]
  • [ 1158960-25-8 ]
  • 7
  • [ 192130-34-0 ]
  • [ 2043-61-0 ]
  • C18H35N3O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Cyclohexanecarboxaldehyde (145muL, 1.2mmol) and Boc-aminoethylpiperazine (229mg, 1mmol) were stirred in DCM (10ml) at room temperature for 30mins before the addition of STAB (424mg, 2mmol) and acetic acid (114mul_, 2mmol). The reaction was stirred at room temperature for 24hr before being quenched with 2M NaOH (20ml) and the product extracted with DCM (3 x 10ml). The combined organic layers were dried over Na2SO4, and concentrated in vacuo to yield a brown oil. The brown oil was dissolved in DCM (10ml) before the addition of triethylamine (278mul, 2mmol) and indole-3-glyoxylyl chloride (414mg, 2mmol). The reaction was stirred at room temperature for 24hr. The solvent was removed in vacuo and the reaction quenched with water (20ml). The product was extracted with EtOAc (3 x 20ml), and the combined organic layers were dried over Na2SO4, and concentrated in vacuo to yield the product, 4-(2- {cyclohexylmethyl-[2-(1H-indol-3-yl)-2-oxo-acetyl]-amino}-ethyl)-piperazine-1- carboxylic acid tert-butyl ester 84, as a brown oil which was carried through to the next step without further purification
Cyclohexanecarboxaldehyde (145muL, 1.2mmol) and Boc-aminoethylpiperazine (229mg, 1 mmol) were stirred in DCM (10ml) at room temperature for 30mins before the addition of STAB (424mg, 2mmol) and acetic acid (114muL, 2mmol). The reaction was stirred at room temperature for 24hr before being quenched with 2M NaOH (20ml) and the product extracted with DCM (3 x 10ml). The combined organic layers were dried over Na2SO4, and concentrated in vacuo to yield a brown oil. The brown oil was dissolved in DCM (10ml) before the addition of triethylamine (278mul, 2mmol) and indole-3-glyoxylyl chloride (414mg, 2mmol). The reaction was stirred at room temperature for 24hr. The solvent was removed in vacuo and the reaction quenched with water (20ml). The product was extracted with EtOAc (3 x 20ml), and the combined organic layers were dried over Na2SO4, and concentrated in vacuo to yield the product, 4-(2- {cyclohexylmethyl-[2-(1 H-indol-3-yl)-2-oxo-acetyl]-amino}-ethyl)-piperazine-1- carboxylic acid tert-butyl ester 84, as a brown oil which was carried through to the next step without further purification.
  • 8
  • [ 5350-41-4 ]
  • [ 2043-61-0 ]
  • [ 116544-25-3 ]
  • cis-2-cyclohexyl-3-phenyloxirane [ No CAS ]
YieldReaction ConditionsOperation in experiment
General procedure: Ammonium salt 6 (1 equiv.) was suspended in dry THF (0.05 M) andstirred at 40 °C. t-BuOK (4 equiv.) was added and the mixture was stirred vigorously. After 10 minutes 2 equiv. of aldehyde 2 were added and the mixture was stirred for 3 hours at 40 °C. The reaction was then quenched by addition of a half-saturated NaCl solution. After phase separation, the aqueous phase was extracted three times with DCM and the combined organic phases were dried with Na2SO4 and evaporated to dryness. Purification by columnchromatography (gradient of heptanes and EtOAc) gave the corresponding epoxides in the reported yields as a mixture of diastereomers.
  • 9
  • [ 67808-64-4 ]
  • [ 100-63-0 ]
  • [ 2043-61-0 ]
  • tert-butyl 1-(4-(methoxycarbonyl)benzyl)spiro[indoline-3,4'-piperidine]-1'-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
15% General procedure: To a solution of cyclohexanecarboxyaldehyde 6a (0.224 mL, 1.85 mmol) in acetic acid (6 mL) phenylhydrazine (7) was added (0.182 mL, 1.85 mmol) and the reaction mixture was then heated to 80 °C for 2 h. Then methyl 4-formylbenzoate 8a (0.359 g, 1.85 mmol) in 1,2-DCE (6 mL) was added at 0 °C and after 15 min NaBH(OAc)3 (0.943 g, 4.25 mmol) was added portionwise. Reaction mixture was stirred at 25 °C for 12 h. Solvents were removed under reduced pressure, residue was diluted with 10 mL of EtOAc and washed with a saturated solution of Na2CO3. The combined organic phases were dried (Na2SO4) and concentrated in vacuo. Purification by column chromatography on silica gel (EtOAc/n-hexane 1:20) afforded the title compound as a yellow oil (yield 16percent).
  • 10
  • [ 66521-66-2 ]
  • [ 108-59-8 ]
  • [ 2043-61-0 ]
  • (+)-dimethyl (cyclohexyl-2-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)methyl)malonate [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% With 3-((3,5-bis(trifluoromethyl)phenyl)amino)-4-(((S)-(6-methoxyquinoline-4-yl))((1S,2S,4S,5R-5-vinylquinuclidine-2-yl)methyl)amino)cyclobutan-3-ene-1,2-dione; In neat liquid; at 50℃; for 48h; General procedure: Reactions were carried out with <strong>[66521-66-2]4-(pyridin-3-yl)pyrimidin-2-amine</strong> 1 (0.50 mmol), aldehyde 2 (0.50 mmol) and malonate 3 (5 mmol) in the presence of catalyst III or IV (10 molpercent) at 50 °C and stirred for 48h. After completion of the reaction (as observed by TLC), the crude product was purified by preparative TLC (GF254 silica gel: hexane/EtOAc = 7/1), giving the target chiral product
  • 11
  • [ 66521-66-2 ]
  • [ 108-59-8 ]
  • [ 2043-61-0 ]
  • (-)-dimethyl (cyclohexyl-2-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)methyl)malonate [ No CAS ]
YieldReaction ConditionsOperation in experiment
86% With quinine; In neat liquid; at 50℃; for 48h; General procedure: Reactions were carried out with <strong>[66521-66-2]4-(pyridin-3-yl)pyrimidin-2-amine</strong> 1 (0.50 mmol), aldehyde 2 (0.50 mmol) and malonate 3 (5 mmol) in the presence of catalyst III or IV (10 molpercent) at 50 °C and stirred for 48h. After completion of the reaction (as observed by TLC), the crude product was purified by preparative TLC (GF254 silica gel: hexane/EtOAc = 7/1), giving the target chiral product
  • 12
  • [ 367-24-8 ]
  • [ 21080-80-8 ]
  • [ 2043-61-0 ]
  • 1-(4-bromo-2-fluorophenyl)-5-cyclohexyl-4-(cyclopropanecarbonyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one [ No CAS ]
  • 13
  • [ 615-79-2 ]
  • [ 7149-75-9 ]
  • [ 2043-61-0 ]
  • [ 512177-10-5 ]
  • 14
  • [ 21080-80-8 ]
  • [ 106-49-0 ]
  • [ 2043-61-0 ]
  • 5-cyclohexyl-4-(cyclopropanecarbonyl)-3-hydroxy-1-(4-methyl-phenyl)-1,5-dihydro-2H-pyrrol-2-one [ No CAS ]
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