Alternatived Products of [ 122699-78-9 ]
Product Details of [ 122699-78-9 ]
CAS No. : 122699-78-9
MDL No. : N/A
Formula :
C12 H22 O3
Boiling Point : -
Linear Structure Formula : -
InChI Key : GDYJTECZNCIHEI-UHFFFAOYSA-N
M.W :
214.30
Pubchem ID : 14434501
Synonyms :
Calculated chemistry of [ 122699-78-9 ]
Physicochemical Properties
Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.92
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.17
TPSA : 46.53 Ų
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) : -6.17 cm/s
Lipophilicity
Log Po/w (iLOGP) : 2.8
Log Po/w (XLOGP3) : 2.03
Log Po/w (WLOGP) : 2.13
Log Po/w (MLOGP) : 1.88
Log Po/w (SILICOS-IT) : 2.02
Consensus Log Po/w : 2.17
Druglikeness
Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55
Water Solubility
Log S (ESOL) : -2.18
Solubility : 1.4 mg/ml ; 0.00655 mol/l
Class : Soluble
Log S (Ali) : -2.63
Solubility : 0.497 mg/ml ; 0.00232 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.82
Solubility : 3.23 mg/ml ; 0.0151 mol/l
Class : Soluble
Medicinal Chemistry
PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.03
Safety of [ 122699-78-9 ]
Application In Synthesis of [ 122699-78-9 ]
* 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 [ 122699-78-9 ]
1
[ 98-59-9 ]
[ 122699-78-9 ]
[ 122699-79-0 ]
Yield Reaction Conditions Operation in experiment
98%
With pyridine In dichloromethane
2
[ 122699-77-8 ]
[ 122699-78-9 ]
Yield Reaction Conditions Operation in experiment
68%
With lithium aluminium tetrahydride In tetrahydrofuran at -40℃;
3
[ 62638-06-6 ]
[ 122699-78-9 ]
4
[ 25090-40-8 ]
[ 122699-78-9 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: N,N-dimethylaniline
2: 68 percent / LiAlH4 / tetrahydrofuran / -40 °C
5
[ 25090-39-5 ]
[ 122699-78-9 ]
6
[ 122699-78-9 ]
[ 122722-16-1 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 3 steps
1: 98 percent / pyridine / CH2 Cl2
2: 91 percent / NaI / acetone / 1.5 h / Heating
3: 97 percent / t-BuOK / 1,2-dimethoxy-ethane / 0.5 h / 40 °C
7
[ 122699-78-9 ]
tert-butyl 1-methyl-3-methylenecyclohexanecarboxylate
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 4 steps
1: 98 percent / pyridine / CH2 Cl2
2: 91 percent / NaI / acetone / 1.5 h / Heating
3: 97 percent / t-BuOK / 1,2-dimethoxy-ethane / 0.5 h / 40 °C
4: 1.) lithium diisopropylamide (LDA), HMPA / 1.) THF, -70 deg C, 20 min, 2.) THF, from -70 deg C to RT
8
[ 122699-78-9 ]
[ 122699-80-3 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: 98 percent / pyridine / CH2 Cl2
2: 91 percent / NaI / acetone / 1.5 h / Heating
9
3-(tert-butoxycarbonyl)cyclohexanecarboxylic acid
[ No CAS ]
[ 122699-78-9 ]
Yield Reaction Conditions Operation in experiment
66.2%
With borane-THF In tetrahydrofuran at 25℃; for 16h; Inert atmosphere;
1.2; 6-8 Synthesis of compound 3 (tert-butyl 3-(hydroxymethyl)cyclohexanecarboxylate)
Under the protection of inert gas,Compound 2 (3-(tert-butoxycarbonyl)cyclohexane carboxylic acid) (140g, 0.613mol, 1eq) was added to 2L of tetrahydrofuran, and 1 mole per liter of borane tetrahydrofuran solution (750mL, 0.75mol, 1.22eq), react at room temperature at 25°C for 16h, quench with methanol at 0°C, concentrate the reaction solution, and column chromatography (direct elution) to obtain compound 3 (tert-butyl 3-(hydroxymethyl)cyclohexanecarboxylate) ) 87g, yield 66.20%.
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