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[ CAS No. 2040-04-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2040-04-2
Chemical Structure| 2040-04-2
Chemical Structure| 2040-04-2
Structure of 2040-04-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2040-04-2 ]

CAS No. :2040-04-2 MDL No. :MFCD00008729
Formula : C10H12O3 Boiling Point : -
Linear Structure Formula :(CH3O)2C6H3COCH3 InChI Key :XEUGKOFTNAYMMX-UHFFFAOYSA-N
M.W : 180.20 Pubchem ID :16267
Synonyms :

Calculated chemistry of [ 2040-04-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.62
TPSA : 35.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 1.19
Log Po/w (WLOGP) : 1.91
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 2.19
Consensus Log Po/w : 1.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.85
Solubility : 2.54 mg/ml ; 0.0141 mol/l
Class : Very soluble
Log S (Ali) : -1.53
Solubility : 5.29 mg/ml ; 0.0294 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.99
Solubility : 0.186 mg/ml ; 0.00103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 2040-04-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2040-04-2 ]

* 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 [ 2040-04-2 ]
  • Downstream synthetic route of [ 2040-04-2 ]

[ 2040-04-2 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 2040-04-2 ]
  • [ 699-83-2 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1934, vol. <2>139, p. 290,292
[2] Journal of the Chemical Society, 1934, p. 1483[3] Yakugaku Zasshi, 1935, vol. 55, p. 176,179
  • 2
  • [ 7446-70-0 ]
  • [ 2040-04-2 ]
  • [ 108-90-7 ]
  • [ 699-83-2 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1934, vol. <2>139, p. 290,292
[2] Journal of the Chemical Society, 1934, p. 1483[3] Yakugaku Zasshi, 1935, vol. 55, p. 176,179
  • 3
  • [ 7446-70-0 ]
  • [ 2040-04-2 ]
  • [ 108-88-3 ]
  • [ 699-83-2 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1934, vol. <2>139, p. 290,292
[2] Journal of the Chemical Society, 1934, p. 1483[3] Yakugaku Zasshi, 1935, vol. 55, p. 176,179
  • 4
  • [ 2040-04-2 ]
  • [ 703-23-1 ]
Reference: [1] Synthetic Communications, 1988, vol. 18, # 2, p. 191 - 196
[2] Journal of the University of Poona, Science and Technology, 1959, # 16, p. 51,54
[3] Bulletin of the Chemical Society of Japan, 1994, vol. 67, # 2, p. 511 - 515
  • 5
  • [ 699-83-2 ]
  • [ 77-78-1 ]
  • [ 703-23-1 ]
  • [ 2040-04-2 ]
Reference: [1] Rasayanam, 1936, vol. 1, p. 64,66
[2] Zhurnal Obshchei Khimii, 1946, vol. 16, p. 99,102[3] Chem.Abstr., 1947, p. 104
[4] Chemische Berichte, 1942, vol. 75, p. 785,792
  • 6
  • [ 2040-04-2 ]
  • [ 126829-31-0 ]
Reference: [1] Tetrahedron Letters, 1990, vol. 31, # 47, p. 6753 - 6756
  • 7
  • [ 2040-04-2 ]
  • [ 103068-41-3 ]
Reference: [1] Canadian Journal of Chemistry, 1988, vol. 66, p. 1479 - 1482
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