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[ CAS No. 611-10-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 611-10-9
Chemical Structure| 611-10-9
Chemical Structure| 611-10-9
Structure of 611-10-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 611-10-9 ]

CAS No. :611-10-9 MDL No. :MFCD00001412
Formula : C8H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :JHZPNBKZPAWCJD-UHFFFAOYSA-N
M.W : 156.18 Pubchem ID :69136
Synonyms :

Calculated chemistry of [ 611-10-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.94
TPSA : 43.37 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) : -6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 0.88
Log Po/w (WLOGP) : 0.92
Log Po/w (MLOGP) : 0.58
Log Po/w (SILICOS-IT) : 1.54
Consensus Log Po/w : 1.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.16
Solubility : 10.7 mg/ml ; 0.0684 mol/l
Class : Very soluble
Log S (Ali) : -1.38
Solubility : 6.58 mg/ml ; 0.0422 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.39
Solubility : 6.32 mg/ml ; 0.0405 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.26

Safety of [ 611-10-9 ]

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 [ 611-10-9 ]

* 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 [ 611-10-9 ]
  • Downstream synthetic route of [ 611-10-9 ]

[ 611-10-9 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 611-10-9 ]
  • [ 1468-87-7 ]
Reference: [1] Patent: CN106866494, 2017, A,
  • 2
  • [ 611-10-9 ]
  • [ 5661-01-8 ]
Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 3108,3111
  • 3
  • [ 611-10-9 ]
  • [ 56946-65-7 ]
Reference: [1] Helvetica Chimica Acta, 1945, vol. 28, p. 1684,1690
  • 4
  • [ 611-10-9 ]
  • [ 57-13-6 ]
  • [ 5466-43-3 ]
Reference: [1] Patent: US2008/132490, 2008, A1, . Location in patent: Page/Page column 20-21
  • 5
  • [ 611-10-9 ]
  • [ 5466-43-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 22, p. 3828 - 3833
[2] European Journal of Medicinal Chemistry, 1980, vol. 15, # 4, p. 317 - 322
[3] Patent: WO2014/15291, 2014, A1,
[4] Patent: US2014/179668, 2014, A1,
[5] Patent: WO2015/28848, 2015, A1,
[6] European Journal of Medicinal Chemistry, 2015, vol. 92, p. 246 - 256
[7] Patent: US2016/90374, 2016, A1,
[8] Patent: WO2008/112913, 2008, A1,
  • 6
  • [ 611-10-9 ]
  • [ 33668-25-6 ]
Reference: [1] Synlett, 2001, # 8, p. 1266 - 1268
[2] Journal of the American Chemical Society, 1988, vol. 110, p. 2565
[3] Journal of the American Chemical Society, 1988, vol. 110, p. 2565
  • 7
  • [ 75-11-6 ]
  • [ 611-10-9 ]
  • [ 33668-25-6 ]
Reference: [1] Journal of Organic Chemistry, 2005, vol. 70, # 20, p. 8245 - 8247
  • 8
  • [ 611-10-9 ]
  • [ 20618-42-2 ]
Reference: [1] Tetrahedron Letters, 1992, vol. 33, # 17, p. 2375 - 2378
[2] Tetrahedron, 2002, vol. 58, # 36, p. 7321 - 7326
  • 9
  • [ 43153-03-3 ]
  • [ 611-10-9 ]
  • [ 68767-14-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1984, vol. 27, # 2, p. 212 - 216
  • 10
  • [ 611-10-9 ]
  • [ 64191-13-5 ]
Reference: [1] Journal of the American Chemical Society, 2004, vol. 126, # 46, p. 15067 - 15073
  • 11
  • [ 611-10-9 ]
  • [ 143679-80-5 ]
Reference: [1] Journal of the American Chemical Society, 2004, vol. 126, # 46, p. 15067 - 15073
  • 12
  • [ 611-10-9 ]
  • [ 245115-25-7 ]
Reference: [1] Journal of the American Chemical Society, 2004, vol. 126, # 46, p. 15067 - 15073
  • 13
  • [ 611-10-9 ]
  • [ 359586-64-4 ]
Reference: [1] Journal of Organic Chemistry, 2001, vol. 66, # 16, p. 5629 - 5632
[2] Journal of Organic Chemistry, 2001, vol. 66, # 16, p. 5629 - 5632
  • 14
  • [ 611-10-9 ]
  • [ 1206123-37-6 ]
Reference: [1] Patent: WO2011/94008, 2011, A1,
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