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[ CAS No. 20615-18-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 20615-18-3
Chemical Structure| 20615-18-3
Chemical Structure| 20615-18-3
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Product Details of [ 20615-18-3 ]

CAS No. :20615-18-3 MDL No. :MFCD08460046
Formula : C8H17N Boiling Point : -
Linear Structure Formula :- InChI Key :CAUXQOLTFGCRKD-UHFFFAOYSA-N
M.W : 127.23 Pubchem ID :421054
Synonyms :

Calculated chemistry of [ 20615-18-3 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.9
TPSA : 26.02 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) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 1.74
Log Po/w (WLOGP) : 1.91
Log Po/w (MLOGP) : 1.83
Log Po/w (SILICOS-IT) : 1.72
Consensus Log Po/w : 1.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.73
Solubility : 2.4 mg/ml ; 0.0188 mol/l
Class : Very soluble
Log S (Ali) : -1.9
Solubility : 1.59 mg/ml ; 0.0125 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.68
Solubility : 2.66 mg/ml ; 0.0209 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 20615-18-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2735
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 20615-18-3 ]

* 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.

  • Upstream synthesis route of [ 20615-18-3 ]
  • Downstream synthetic route of [ 20615-18-3 ]

[ 20615-18-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 4701-96-6 ]
  • [ 20615-18-3 ]
YieldReaction ConditionsOperation in experiment
89% With hydrogen In ethanol for 96 h; 4, 4-Dimethylcyclohexanone oxime (D296) (10 g, 71 MMOL, 1 equiv) in EtOH (100 ML) was stirred with Raney Ni (1 g, 10percent w/w) under an atmosphere of H2 (50 psi) for 4 days. The catalyst was filtered off through a pad of celite and HCI (1 M in ET2O, 100 ml, 100 mmol, 1.4 equiv) were added. The precipitate formed was filtered off and dissolved in water. The aqueous phase was washed with ET2O and made strongly basic with KOH pellets then extracted twice with CH2CI2. The combined organic phases were dried over MGS04 and concentrated in vacuo to give 4, 4-dimethylcyclohexanamine (F83) (8 g, 89percent) as a clear oil which was used in the next step without further purification.
88.4% With hydrogen; nickel In ethanol for 16 h; Final SteD: 4. 4-dimeth ylcyclohexanamine hydrochloride (I-6b)4,4-dimethylcyclohexanone oxime (I-6a: 80g, 566.5 mmol) in ethanol (650 ml) was taken in autoclave and Raney Ni (30 g) was added. The reaction mixture was kept under H2 atmosphere at 80 psi for 16h. The hydrogen atmosphere was removed and the reaction mixture was filtered through a celite pad. The filtrate was stirred with 1 M HCI in ether (850 mL) and concentrated to give an off-white residue. It was againtriturated with ether (1 L) to obtain 82 g (88.4percent) of 4,4-dimethylcyclohexanamine hydrochloride (j) as white crystalline solid. 1H NMR (400 MHz, DMSO-d6): 68.01 (br s, 2H), 2.88 (m, 1 H), 1.80-1.65 (m, 2H),1.60-1.4 (m, 2H), 1.40-1.30 (m, 2H), 1.25-1.15 (m, 2H), 0.9 (s, 6H).
Reference: [1] Patent: WO2004/50619, 2004, A1, . Location in patent: Page 78-79
[2] Patent: WO2014/37900, 2014, A1, . Location in patent: Page/Page column 33
[3] Journal of medicinal chemistry, 1971, vol. 14, # 17, p. 600 - 614
[4] Journal of the Chemical Society [Section] B: Physical Organic, 1971, p. 1047 - 1050
  • 2
  • [ 4255-62-3 ]
  • [ 20615-18-3 ]
YieldReaction ConditionsOperation in experiment
83 %Chromat. at 20℃; for 2.5 h; Sonication; Green chemistry General procedure: Ni-Al alloy (200 mg) and cyclohexanone (35 μL, 0.34 mmol) were suspended in 28–30percent NH4OH (3 mL) and sonicated (Branson 1510MTH ultrasonic bath) for 2 h. After the completion of the reaction, the excess alloy and solid by-products were removed by filtration. The filtrate was extracted with EtOAc (2 × 2 mL). The organic extracts were combined and dried over anhyd Na2SO4. The solvent was removed in vacuo and the crude product was purified by flash chromatography.
Reference: [1] Patent: WO2014/37900, 2014, A1,
[2] Synthesis (Germany), 2016, vol. 48, # 18, p. 3127 - 3133
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