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[ CAS No. 2094-74-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2094-74-8
Chemical Structure| 2094-74-8
Chemical Structure| 2094-74-8
Structure of 2094-74-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2094-74-8 ]

CAS No. :2094-74-8 MDL No. :MFCD12031698
Formula : C11H16O Boiling Point : -
Linear Structure Formula :- InChI Key :DZULQZKFBAHSRX-UHFFFAOYSA-N
M.W : 164.24 Pubchem ID :11041050
Synonyms :

Calculated chemistry of [ 2094-74-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.59
TPSA : 17.07 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) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 2.31
Log Po/w (WLOGP) : 2.4
Log Po/w (MLOGP) : 2.59
Log Po/w (SILICOS-IT) : 2.76
Consensus Log Po/w : 2.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.25
Solubility : 0.929 mg/ml ; 0.00565 mol/l
Class : Soluble
Log S (Ali) : -2.31
Solubility : 0.81 mg/ml ; 0.00493 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.89
Solubility : 2.14 mg/ml ; 0.013 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.77

Safety of [ 2094-74-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338-P304+P340-P405 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2094-74-8 ]

* 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 [ 2094-74-8 ]
  • Downstream synthetic route of [ 2094-74-8 ]

[ 2094-74-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 2094-74-8 ]
  • [ 90965-06-3 ]
  • [ 40430-66-8 ]
YieldReaction ConditionsOperation in experiment
75% With potassium carbonate In methanol at 20℃; for 4 h; EXAMPLE 32
Preparation of 1-Ethynyladamantane
To a stirred mixture of adamantane-1-carbaldehyde (2.0 g, 12.2 mmol) and K2CO3 (3.36 g, 24.4 mmol) in methanol (200 ml) is added dimethyl (1-diazo-2-oxopropyl)phosphonate (2.8 g, 14.6 mmol) dropwise.
After stirring for 4 h at room temperature, the reaction mixture is diluted with ether (100 ml).
The mixture is washed with NaHCO3 solution (5percent in water, 300 ml).
The organic layer is separated, dried (MgSO4) and concentrated.
The crude material is purified by chromatography (silica gel, 100percent hexane) to afford the title compound 1.5 g (75percent) as a white solid. mp: 80-82° C. MS (+) ES: 161 (M+H)+.
Reference: [1] Patent: US2007/27199, 2007, A1, . Location in patent: Page/Page column 23
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