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[ CAS No. 1194700-73-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1194700-73-6
Chemical Structure| 1194700-73-6
Chemical Structure| 1194700-73-6
Structure of 1194700-73-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1194700-73-6 ]

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Product Details of [ 1194700-73-6 ]

CAS No. :1194700-73-6 MDL No. :MFCD24729793
Formula : C9H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :XCLSUJASPNFYRV-UHFFFAOYSA-N
M.W : 164.16 Pubchem ID :66643957
Synonyms :

Calculated chemistry of [ 1194700-73-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.76
TPSA : 46.53 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) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.52
Log Po/w (XLOGP3) : 1.36
Log Po/w (WLOGP) : 1.22
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 2.13
Consensus Log Po/w : 1.49

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.08
Solubility : 1.35 mg/ml ; 0.00823 mol/l
Class : Soluble
Log S (Ali) : -1.94
Solubility : 1.89 mg/ml ; 0.0115 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.38
Solubility : 0.683 mg/ml ; 0.00416 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 1194700-73-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1194700-73-6 ]

* 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 [ 1194700-73-6 ]
  • Downstream synthetic route of [ 1194700-73-6 ]

[ 1194700-73-6 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 1255206-72-4 ]
  • [ 1194700-73-6 ]
Reference: [1] Patent: WO2010/129379, 2010, A1, . Location in patent: Page/Page column 36
[2] Patent: WO2013/66714, 2013, A1, . Location in patent: Page/Page column 39
[3] Patent: WO2013/66717, 2013, A1, . Location in patent: Page/Page column 25
[4] Patent: WO2013/90271, 2013, A1, . Location in patent: Page/Page column 31; 32
[5] Patent: WO2013/66718, 2013, A2, . Location in patent: Page/Page column 23-24
[6] Patent: WO2014/15495, 2014, A1, . Location in patent: Page/Page column 28
[7] Patent: WO2014/18764, 2014, A1, . Location in patent: Page/Page column 31
[8] Patent: WO2014/126944, 2014, A2, . Location in patent: Page/Page column 32; 33
[9] Patent: WO2015/17305, 2015, A1, . Location in patent: Page/Page column 43
[10] Patent: WO2015/65866, 2015, A1, . Location in patent: Page/Page column 30
[11] Patent: WO2015/96035, 2015, A1, . Location in patent: Page/Page column 43; 44
[12] Patent: WO2015/100147, 2015, A1, . Location in patent: Page/Page column 44
[13] Patent: WO2016/65582, 2016, A1, . Location in patent: Page/Page column 31-32
[14] Patent: WO2016/122994, 2016, A1, . Location in patent: Page/Page column 37
  • 2
  • [ 1255206-72-4 ]
  • [ 1194700-73-6 ]
Reference: [1] Patent: WO2013/28474, 2013, A1, . Location in patent: Page/Page column 30
[2] Patent: WO2014/99633, 2014, A2, . Location in patent: Page/Page column 32; 33
[3] Patent: WO2016/60941, 2016, A1, . Location in patent: Page/Page column 35
  • 3
  • [ 1255206-72-4 ]
  • [ 68-12-2 ]
  • [ 1194700-73-6 ]
Reference: [1] Patent: EP2744499, 2016, B1, . Location in patent: Paragraph 0085
[2] Patent: WO2016/127358, 2016, A1, . Location in patent: Page/Page column 32; 33
[3] Patent: US9493474, 2016, B2, . Location in patent: Page/Page column 23; 24
  • 4
  • [ 1255206-72-4 ]
  • [ 544-92-3 ]
  • [ 1194700-73-6 ]
Reference: [1] Patent: WO2015/95097, 2015, A2, . Location in patent: Page/Page column 56
  • 5
  • [ 603-80-5 ]
  • [ 1194700-73-6 ]
Reference: [1] Patent: WO2013/66714, 2013, A1,
[2] Patent: WO2013/90271, 2013, A1,
[3] Patent: WO2013/66718, 2013, A2,
[4] Patent: WO2013/28474, 2013, A1,
[5] Patent: WO2014/15495, 2014, A1,
[6] Patent: WO2014/18764, 2014, A1,
[7] Patent: WO2014/99633, 2014, A2,
[8] Patent: WO2014/126944, 2014, A2,
[9] Patent: WO2015/17305, 2015, A1,
[10] Patent: WO2015/65866, 2015, A1,
[11] Patent: WO2015/96035, 2015, A1,
[12] Patent: WO2015/100147, 2015, A1,
[13] Patent: WO2016/65582, 2016, A1,
[14] Patent: WO2016/122994, 2016, A1,
[15] Patent: EP2744499, 2016, B1,
[16] Patent: WO2016/127358, 2016, A1,
[17] Patent: US9493474, 2016, B2,
[18] Patent: WO2016/60941, 2016, A1,
[19] Patent: WO2013/66717, 2013, A1,
  • 6
  • [ 54874-26-9 ]
  • [ 1194700-73-6 ]
Reference: [1] Patent: WO2013/66714, 2013, A1,
[2] Patent: WO2013/90271, 2013, A1,
[3] Patent: WO2013/66718, 2013, A2,
[4] Patent: WO2013/28474, 2013, A1,
[5] Patent: WO2014/15495, 2014, A1,
[6] Patent: WO2014/18764, 2014, A1,
[7] Patent: WO2015/96035, 2015, A1,
[8] Patent: WO2014/99633, 2014, A2,
[9] Patent: WO2014/126944, 2014, A2,
[10] Patent: WO2015/17305, 2015, A1,
[11] Patent: WO2015/65866, 2015, A1,
[12] Patent: WO2015/95097, 2015, A2,
[13] Patent: WO2015/100147, 2015, A1,
[14] Patent: WO2016/65582, 2016, A1,
[15] Patent: WO2016/122994, 2016, A1,
[16] Patent: EP2744499, 2016, B1,
[17] Patent: WO2016/127358, 2016, A1,
[18] Patent: US9493474, 2016, B2,
[19] Patent: WO2016/60941, 2016, A1,
[20] Patent: WO2013/66717, 2013, A1,
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