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[ CAS No. 6007-64-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6007-64-3
Chemical Structure| 6007-64-3
Chemical Structure| 6007-64-3
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Product Details of [ 6007-64-3 ]

CAS No. :6007-64-3 MDL No. :MFCD03840676
Formula : C6H13NOS Boiling Point : -
Linear Structure Formula :- InChI Key :QJYGLIBXIXQRHZ-UHFFFAOYSA-N
M.W : 147.24 Pubchem ID :575659
Synonyms :

Calculated chemistry of [ 6007-64-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.41
TPSA : 48.77 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 0.0
Log Po/w (WLOGP) : -0.35
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 1.07
Consensus Log Po/w : 0.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.62
Solubility : 35.2 mg/ml ; 0.239 mol/l
Class : Very soluble
Log S (Ali) : -0.58
Solubility : 39.1 mg/ml ; 0.266 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.65
Solubility : 33.0 mg/ml ; 0.224 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 6007-64-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P301+P312+P330 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 6007-64-3 ]

* 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 [ 6007-64-3 ]
  • Downstream synthetic route of [ 6007-64-3 ]

[ 6007-64-3 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 123-90-0 ]
  • [ 540-51-2 ]
  • [ 6007-64-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 15, p. 3865 - 3868
[2] Archiv der Pharmazie, 1995, vol. 328, # 7-8, p. 585 - 594
[3] Patent: WO2015/43688, 2015, A1, . Location in patent: Page/Page column 14-15
  • 2
  • [ 89583-39-1 ]
  • [ 6007-64-3 ]
Reference: [1] Journal of the American Chemical Society, 1955, vol. 77, p. 397,399
  • 3
  • [ 113308-32-0 ]
  • [ 6007-64-3 ]
Reference: [1] Journal of the American Chemical Society, 1955, vol. 77, p. 397,399
  • 4
  • [ 7617-64-3 ]
  • [ 141-43-5 ]
  • [ 6007-64-3 ]
Reference: [1] Journal of the American Chemical Society, 1934, vol. 56, p. 1720
[2] Russian Journal of Applied Chemistry, 2007, vol. 80, # 11, p. 1878 - 1882
  • 5
  • [ 7732-18-5 ]
  • [ 89583-39-1 ]
  • [ 6007-64-3 ]
Reference: [1] Journal of the American Chemical Society, 1955, vol. 77, p. 397,399
  • 6
  • [ 505-60-2 ]
  • [ 141-43-5 ]
  • [ 6007-64-3 ]
Reference: [1] Russian Journal of Applied Chemistry, 2007, vol. 80, # 11, p. 1878 - 1882
  • 7
  • [ 7617-64-3 ]
  • [ 127-09-3 ]
  • [ 141-43-5 ]
  • [ 71-43-2 ]
  • [ 6007-64-3 ]
Reference: [1] Journal of the American Chemical Society, 1934, vol. 56, p. 1720
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