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[ CAS No. 3205-34-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 3205-34-3
Chemical Structure| 3205-34-3
Chemical Structure| 3205-34-3
Structure of 3205-34-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3205-34-3 ]

CAS No. :3205-34-3 MDL No. :MFCD22572336
Formula : C8H16O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XDODWINGEHBYRT-HTQZYQBOSA-N
M.W : 144.21 Pubchem ID :10678373
Synonyms :

Calculated chemistry of [ 3205-34-3 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.78
TPSA : 40.46 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) : -6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.81
Log Po/w (XLOGP3) : 0.94
Log Po/w (WLOGP) : 0.78
Log Po/w (MLOGP) : 0.9
Log Po/w (SILICOS-IT) : 1.21
Consensus Log Po/w : 1.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.19
Solubility : 9.22 mg/ml ; 0.0639 mol/l
Class : Very soluble
Log S (Ali) : -1.38
Solubility : 6.06 mg/ml ; 0.042 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.72
Solubility : 27.4 mg/ml ; 0.19 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.58

Safety of [ 3205-34-3 ]

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 [ 3205-34-3 ]

* 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 [ 3205-34-3 ]
  • Downstream synthetic route of [ 3205-34-3 ]

[ 3205-34-3 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 76155-27-6 ]
  • [ 57280-65-6 ]
  • [ 65376-05-8 ]
  • [ 3205-34-3 ]
  • [ 65376-04-7 ]
Reference: [1] Journal of the American Chemical Society, 1982, vol. 104, # 17, p. 4659 - 4665
  • 2
  • [ 610-10-6 ]
  • [ 3205-34-3 ]
Reference: [1] Angewandte Chemie - International Edition, 2010, vol. 49, # 36, p. 6421 - 6424
[2] Chemical Communications, 2010, vol. 46, # 45, p. 8555 - 8557
[3] Tetrahedron Asymmetry, 1997, vol. 8, # 7, p. 987 - 990
[4] Journal of Organic Chemistry, 1998, vol. 63, # 3, p. 824 - 832
[5] Journal of the American Chemical Society, 1972, vol. 94, # 17, p. 6141 - 6151
[6] Journal of Organic Chemistry, 1963, vol. 28, p. 48 - 54
[7] Tetrahedron, 1978, vol. 34, p. 2405 - 2408
  • 3
  • [ 15679-27-3 ]
  • [ 3205-34-3 ]
Reference: [1] Journal of Organic Chemistry, 1996, vol. 61, # 2, p. 700 - 709
  • 4
  • [ 2305-32-0 ]
  • [ 3205-34-3 ]
Reference: [1] Tetrahedron Asymmetry, 1997, vol. 8, # 7, p. 987 - 990
  • 5
  • [ 76155-27-6 ]
  • [ 57280-65-6 ]
  • [ 65376-05-8 ]
  • [ 3205-34-3 ]
  • [ 65376-04-7 ]
Reference: [1] Journal of the American Chemical Society, 1982, vol. 104, # 17, p. 4659 - 4665
  • 6
  • [ 3205-34-3 ]
  • [ 367514-88-3 ]
Reference: [1] Patent: WO2013/132511, 2013, A1,
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