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[ CAS No. 204452-91-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 204452-91-5
Chemical Structure| 204452-91-5
Chemical Structure| 204452-91-5
Structure of 204452-91-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 204452-91-5 ]

CAS No. :204452-91-5 MDL No. :MFCD06657573
Formula : C11H16N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :KKTPPUNNCIHOFA-UHFFFAOYSA-N
M.W : 208.26 Pubchem ID :17750176
Synonyms :

Calculated chemistry of [ 204452-91-5 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.55
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.89
TPSA : 43.38 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.4
Log Po/w (XLOGP3) : 1.23
Log Po/w (WLOGP) : 0.84
Log Po/w (MLOGP) : 1.08
Log Po/w (SILICOS-IT) : 1.89
Consensus Log Po/w : 1.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.0
Solubility : 2.06 mg/ml ; 0.00991 mol/l
Class : Soluble
Log S (Ali) : -1.74
Solubility : 3.8 mg/ml ; 0.0183 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.22
Solubility : 0.126 mg/ml ; 0.000607 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.36

Safety of [ 204452-91-5 ]

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

Application In Synthesis of [ 204452-91-5 ]

* 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 [ 204452-91-5 ]
  • Downstream synthetic route of [ 204452-91-5 ]

[ 204452-91-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 204452-91-5 ]
  • [ 332883-10-0 ]
Reference: [1] Patent: US2011/319400, 2011, A1,
  • 2
  • [ 204452-90-4 ]
  • [ 204452-91-5 ]
YieldReaction ConditionsOperation in experiment
92% With platinum(IV) oxide; hydrogen In ethanol at 20℃; for 18 h; A solution of the acetal 1-4 (20.0 g; 97.9 mmol) in ethanol (400 mL) washydrogenated in the presence of Pt02 (778 mg) under one atmospheric pressure of hydrogen atroom temperature for 18 hours. The reaction mixture was filtered through Solka Floc® andwashed with a mixture of ethanol-H20 (1:2 v/v). The filtrate and washings were combined and concentrated in vacuo to remove ethanol. The product crystallized as the ethanol was removed. The crystals were filtered and dried in vacuo to give product 1-5 (18.7 g, 92percent); m.p. 91-92.5°C. ‘H NIVIR (300 MHz; CDC13): ö 7.08 (d, J= 7.4 Hz, 1H), 6.62 (d, J= 7.4 Hz, 1H), 5.07 (s, 2H;1H exchangeable with D20), 3.37-3.29 (m, 2H), 3.29 (s, 6H), 2.64 (t, J 6.3 Hz, 2H), and 1.86-1.78 (m, 2H).‘3CNIVIR(75.5 IVIHz; CDC13): ö 155.9, 153.0, 136.3, 116.0, 109.8, 103.9, 53.3, 41.5, 26.6, and21.2.
Reference: [1] The Journal of organic chemistry, 2004, vol. 69, # 6, p. 1959 - 1966
[2] Patent: WO2016/154369, 2016, A1, . Location in patent: Page/Page column 19
[3] Patent: US2008/269225, 2008, A1, . Location in patent: Page/Page column 37-38
[4] Patent: US2003/229079, 2003, A1, . Location in patent: Page 36
[5] Patent: WO2007/79214, 2007, A2, . Location in patent: Page/Page column 102
[6] Patent: US2011/319400, 2011, A1, . Location in patent: Page/Page column 37
[7] Patent: US2015/119385, 2015, A1, . Location in patent: Paragraph 0568; 0569
[8] Patent: WO2015/59668, 2015, A1, . Location in patent: Page/Page column 78
[9] Patent: WO2016/151501, 2016, A1, . Location in patent: Page/Page column 52
[10] Patent: WO2016/151500, 2016, A1, . Location in patent: Page/Page column 24; 25
  • 3
  • [ 7521-41-7 ]
  • [ 204452-91-5 ]
Reference: [1] The Journal of organic chemistry, 2004, vol. 69, # 6, p. 1959 - 1966
[2] Patent: US2011/319400, 2011, A1,
[3] Patent: US2015/119385, 2015, A1,
[4] Patent: WO2015/59668, 2015, A1,
[5] Patent: WO2016/151501, 2016, A1,
[6] Patent: WO2016/151500, 2016, A1,
  • 4
  • [ 6342-56-9 ]
  • [ 204452-91-5 ]
Reference: [1] The Journal of organic chemistry, 2004, vol. 69, # 6, p. 1959 - 1966
[2] Patent: US2015/119385, 2015, A1,
[3] Patent: WO2015/59668, 2015, A1,
[4] Patent: WO2016/151501, 2016, A1,
[5] Patent: WO2016/151500, 2016, A1,
  • 5
  • [ 7521-41-7 ]
  • [ 6342-56-9 ]
  • [ 204452-91-5 ]
Reference: [1] Patent: WO2016/154369, 2016, A1,
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