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[ CAS No. 50905-10-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 50905-10-7
Chemical Structure| 50905-10-7
Chemical Structure| 50905-10-7
Structure of 50905-10-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 50905-10-7 ]

CAS No. :50905-10-7 MDL No. :MFCD22373402
Formula : C12H22O4 Boiling Point : -
Linear Structure Formula :- InChI Key :OWCLRJQYKBAMOL-UHFFFAOYSA-N
M.W : 230.30 Pubchem ID :6452288
Synonyms :

Calculated chemistry of [ 50905-10-7 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 10
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 63.34
TPSA : 74.6 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) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 2.52
Log Po/w (WLOGP) : 2.91
Log Po/w (MLOGP) : 2.13
Log Po/w (SILICOS-IT) : 2.39
Consensus Log Po/w : 2.4

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.2
Solubility : 1.47 mg/ml ; 0.00638 mol/l
Class : Soluble
Log S (Ali) : -3.73
Solubility : 0.0426 mg/ml ; 0.000185 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.31
Solubility : 1.13 mg/ml ; 0.00491 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.33

Safety of [ 50905-10-7 ]

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 [ 50905-10-7 ]

* 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 [ 50905-10-7 ]
  • Downstream synthetic route of [ 50905-10-7 ]

[ 50905-10-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 108-94-1 ]
  • [ 124-04-9 ]
  • [ 693-23-2 ]
  • [ 50905-10-7 ]
  • [ 142-62-1 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1986, vol. 35, # 1, p. 72 - 75[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1986, # 1, p. 85 - 88
  • 2
  • [ 2408-01-7 ]
  • [ 124-04-9 ]
  • [ 1577-22-6 ]
  • [ 693-23-2 ]
  • [ 33053-07-5 ]
  • [ 50905-10-7 ]
  • [ 142-62-1 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1983, vol. 32, # 3, p. 543 - 545[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1983, # 3, p. 603 - 606
  • 3
  • [ 108-94-1 ]
  • [ 502-44-3 ]
  • [ 124-04-9 ]
  • [ 693-23-2 ]
  • [ 50905-10-7 ]
  • [ 32673-76-0 ]
  • [ 142-62-1 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1986, vol. 35, # 1, p. 72 - 75[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1986, # 1, p. 85 - 88
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