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[ CAS No. 4630-82-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 4630-82-4
Chemical Structure| 4630-82-4
Structure of 4630-82-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 4630-82-4 ]

CAS No. :4630-82-4 MDL No. :MFCD00001458
Formula : C8H14O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZQWPRMPSCMSAJU-UHFFFAOYSA-N
M.W : 142.19 Pubchem ID :20748
Synonyms :

Calculated chemistry of [ 4630-82-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.74
TPSA : 26.3 ?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) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 2.2
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 1.57
Log Po/w (SILICOS-IT) : 1.79
Consensus Log Po/w : 1.92

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.98
Solubility : 1.5 mg/ml ; 0.0106 mol/l
Class : Very soluble
Log S (Ali) : -2.39
Solubility : 0.584 mg/ml ; 0.00411 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.37
Solubility : 6.11 mg/ml ; 0.043 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 4630-82-4 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P403+P235 UN#:3272
Hazard Statements:H225 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 4630-82-4 ]

* 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 [ 4630-82-4 ]

[ 4630-82-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 67-56-1 ]
  • [ 70264-96-9 ]
  • [ 4630-82-4 ]
  • [ 6642-30-4 ]
  • [ 71099-00-8 ]
  • 2
  • [ 4630-82-4 ]
  • [ 12012-95-2 ]
  • [ 75266-48-7 ]
  • 3
  • [ 4630-82-4 ]
  • [ 12012-95-2 ]
  • [ 138052-81-0 ]
  • 4
  • [ 4630-82-4 ]
  • [ 103347-14-4 ]
  • methyl1-(4-chloro-3-methoxybenzyl)cyclohexanecarboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
n-Butyllithium (2.5 M in hexanes) (6.06 ml, 15.2 mmol) was addeddropwise to a -78 oc solution of diisopropylamine (2.16 ml, 15.2 mmol) in tetrahydrofuran(THF) (40 ml). The mixture was allowed to warm to room temperature and stirred for 15minutes. The mixture was cooled to -78 oc before methyl cyclohexanecarboxylate (2.06ml, 14.4 mmol) was added dropwise. The mixture was warmed to 0 oc and stirred for 15minutes. A solution of <strong>[103347-14-4]4-(bromomethyl)-1-chloro-2-methoxybenzene</strong> (1.7 g, 7.22 mmol) intetrahydrofuran (THF) (13.3 ml) was added dropwise. The mixture was stirred anadditional 20 minutes at 0 oc and then quenched with saturated ammonium chloride. Themixture was extracted 2 times with ethyl acetate. The combined organic layers werewashed with brine, dried over sodium suflate, and concentrated to give crude methyl 1-(4-chloro-3-methoxybenzyl)cyclohexane-1-carboxylate (2.14 g). 1H NMR (400 MHz,CHLOROFORM-d) o ppm 7.15-7.28 (m, 1 H), 6.51-6.62 (m, 2 H), 3.84 (s, 3 H), 3.60 (s, 3H), 2.74 (s, 2 H), 1.36-2.09 (m, 4 H), 1.12- 1.34 (m, 6 H).
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