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[ CAS No. 195314-59-1 ] {[proInfo.proName]}

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Limited Quantity USD 15-60
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3d Animation Molecule Structure of 195314-59-1
Chemical Structure| 195314-59-1
Chemical Structure| 195314-59-1
Structure of 195314-59-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 195314-59-1 ]

CAS No. :195314-59-1 MDL No. :MFCD01076211
Formula : C11H22N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FEYLUKDSKVSMSZ-UHFFFAOYSA-N
M.W : 214.30 Pubchem ID :2756050
Synonyms :

Calculated chemistry of [ 195314-59-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 60.1
TPSA : 64.35 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) : -6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.48
Log Po/w (XLOGP3) : 1.32
Log Po/w (WLOGP) : 1.78
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 0.64
Consensus Log Po/w : 1.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.74
Solubility : 3.93 mg/ml ; 0.0184 mol/l
Class : Very soluble
Log S (Ali) : -2.27
Solubility : 1.14 mg/ml ; 0.00534 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.69
Solubility : 4.42 mg/ml ; 0.0206 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.99

Safety of [ 195314-59-1 ]

Signal Word:Danger Class:9
Precautionary Statements:P273-P280-P301+P312+P330-P305+P351+P338+P310 UN#:3077
Hazard Statements:H302-H318-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 195314-59-1 ]

* 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 [ 195314-59-1 ]
  • Downstream synthetic route of [ 195314-59-1 ]

[ 195314-59-1 ] Synthesis Path-Upstream   1~8

  • 1
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  • [ 3114-70-3 ]
  • [ 195314-59-1 ]
Reference: [1] Patent: US2002/198236, 2002, A1,
[2] Patent: US6683192, 2004, B2,
[3] Patent: US2005/70578, 2005, A1,
[4] Patent: US5849732, 1998, A,
[5] Patent: US2009/82456, 2009, A1, . Location in patent: Page/Page column 25
[6] Patent: EP2105146, 2009, A1, . Location in patent: Page/Page column 14
[7] Patent: WO2005/9966, 2005, A1, . Location in patent: Page/Page column 70-71
[8] Organic and Biomolecular Chemistry, 2013, vol. 11, # 26, p. 4367 - 4378
  • 2
  • [ 24424-99-5 ]
  • [ 195314-59-1 ]
YieldReaction ConditionsOperation in experiment
6.3% at 0 - 20℃; for 1 h; To a solution of 1.17g (10.24mmol) of trans-1,4-diaminocyclohexane in 60 ml water/THF (1:1) 2.25g (10.31 mmol) of di-t-butyldicarbonate at 0 °C was added. The mixture was stirred for 1 h at room temperature. After evaporation of the organic solvent, the aqueous phase was extracted with ethyl acetate twice. Combined organic phase was extracted with 0.5N hydrochloric acid. Then the aqueous phase was adjusted to pH 10 with 1 N NaOH solution and extracted with ethyl acetate. The organic phase was washed with brine and dried over anhydrous magnesium sulfate. The solvent was evaporated to yield 138 mg (6.3percent) of the title compound. MS 299.4 (M+H+DMSOd6)+
Reference: [1] Patent: EP1369420, 2003, A1, . Location in patent: Page 18
  • 3
  • [ 24424-99-5 ]
  • [ 2615-25-0 ]
  • [ 195314-59-1 ]
Reference: [1] Patent: US2010/48637, 2010, A1,
  • 4
  • [ 24424-99-5 ]
  • [ 195314-59-1 ]
Reference: [1] Patent: US2003/220361, 2003, A1,
  • 5
  • [ 582333-06-0 ]
  • [ 195314-59-1 ]
Reference: [1] Patent: US2003/220361, 2003, A1,
  • 6
  • [ 24424-99-5 ]
  • [ 195314-59-1 ]
Reference: [1] Patent: WO2017/100662, 2017, A1,
  • 7
  • [ 6850-65-3 ]
  • [ 195314-59-1 ]
Reference: [1] Patent: WO2017/100662, 2017, A1,
  • 8
  • [ 224309-64-2 ]
  • [ 195314-59-1 ]
Reference: [1] Patent: WO2017/100662, 2017, A1,
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