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[ CAS No. 767340-03-4 ] {[proInfo.proName]}

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Chemical Structure| 767340-03-4
Chemical Structure| 767340-03-4
Structure of 767340-03-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 767340-03-4 ]

CAS No. :767340-03-4 MDL No. :MFCD12031551
Formula : C16H13F6N5O Boiling Point : -
Linear Structure Formula :- InChI Key :RLSFDUAUKXKPCZ-UITAMQMPSA-N
M.W : 405.30 Pubchem ID :29986152
Synonyms :

Calculated chemistry of [ 767340-03-4 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.31
Num. rotatable bonds : 5
Num. H-bond acceptors : 9.0
Num. H-bond donors : 1.0
Molar Refractivity : 86.78
TPSA : 77.04 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.41
Log Po/w (XLOGP3) : 1.73
Log Po/w (WLOGP) : 4.02
Log Po/w (MLOGP) : 2.85
Log Po/w (SILICOS-IT) : 2.92
Consensus Log Po/w : 2.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.4
Solubility : 0.16 mg/ml ; 0.000395 mol/l
Class : Soluble
Log S (Ali) : -2.96
Solubility : 0.44 mg/ml ; 0.00109 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.45
Solubility : 0.0145 mg/ml ; 0.0000357 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.22

Safety of [ 767340-03-4 ]

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 [ 767340-03-4 ]

* 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 [ 767340-03-4 ]
  • Downstream synthetic route of [ 767340-03-4 ]

[ 767340-03-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 764667-65-4 ]
  • [ 767340-03-4 ]
YieldReaction ConditionsOperation in experiment
79.8% With ammonia In methanol at 25 - 65℃; Example 1;Preparation of (Z)-3-amino-l-(3-(trifluoromethyl)-5,6-dihvdro-ri,2,41triazolor4,3-alpyrazin- 7(8H)-yl)-4-(2A5-trifluorophenyl)but-2-en-l-one.To the mixture of 4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[l,2,4]triazolo[4,3,-a]pyrazin- 7(8H)-yl]-l-(2,4,5-trifluorophenyl)butan-2-one (427.0g) (prepared as per US 7,326,708 B2 (or) J.Am.Chem.Soc. 2009,131,8798-8804) and methanol (1000ml) was purged dry ammonia gas (53.6g) at 25-30°C, heated to reflux (60-65°C) and maintained the reaction mass at the same temperature for about 3.0-4.0 hrs. Cooled the reaction mass to 0-5°C, filtered the precipitated solid and washed with chilled methanol. Dried the wet cake at 60-65°C to obtain 340.0g of the title compound. Molar yield 79.8percent; purity by HPLC: 98.99percent.
Reference: [1] Journal of the American Chemical Society, 2009, vol. 131, # 25, p. 8798 - 8804
[2] Patent: WO2016/110750, 2016, A1, . Location in patent: Page/Page column 15; 16
[3] Patent: WO2004/85378, 2004, A1, . Location in patent: Page 16
[4] Patent: WO2005/97733, 2005, A1, . Location in patent: Page/Page column 23-24
[5] Patent: WO2006/81151, 2006, A1, . Location in patent: Page/Page column 14; 15
[6] Patent: WO2006/33848, 2006, A1, . Location in patent: Page/Page column 11-12
[7] Patent: WO2007/35198, 2007, A2, . Location in patent: Page/Page column 11-12
[8] Patent: WO2007/50485, 2007, A2, . Location in patent: Page/Page column 35
[9] Patent: WO2005/20920, 2005, A2, . Location in patent: Page/Page column 13
[10] Patent: WO2005/30127, 2005, A2, . Location in patent: Page/Page column 9-11
[11] Patent: WO2005/3135, 2005, A1, . Location in patent: Page 12-13
[12] Patent: WO2005/72530, 2005, A1, . Location in patent: Page/Page column 11-13
[13] Patent: WO2010/122578, 2010, A2, . Location in patent: Page/Page column 53
[14] Patent: US2006/270722, 2006, A1, . Location in patent: Page/Page column 18
[15] Patent: WO2006/119260, 2006, A2, . Location in patent: Page/Page column 43-44
[16] Patent: WO2005/30127, 2005, A2, . Location in patent: Page/Page column 9-11
[17] Patent: WO2005/20920, 2005, A2, . Location in patent: Page/Page column 13
  • 2
  • [ 209995-38-0 ]
  • [ 767340-03-4 ]
Reference: [1] Patent: WO2006/119260, 2006, A2,
[2] Patent: WO2005/30127, 2005, A2,
[3] Patent: WO2005/20920, 2005, A2,
  • 3
  • [ 764667-64-3 ]
  • [ 767340-03-4 ]
Reference: [1] Patent: WO2006/119260, 2006, A2,
[2] Patent: WO2005/20920, 2005, A2,
  • 4
  • [ 767340-03-4 ]
  • [ 654671-77-9 ]
Reference: [1] Patent: WO2005/30127, 2005, A2,
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