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[ CAS No. 85006-31-1 ] {[proInfo.proName]}

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Chemical Structure| 85006-31-1
Chemical Structure| 85006-31-1
Structure of 85006-31-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 85006-31-1 ]

CAS No. :85006-31-1 MDL No. :MFCD00051822
Formula : C7H9NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :YICRPERKKBDRSP-UHFFFAOYSA-N
M.W : 171.22 Pubchem ID :123584
Synonyms :

Calculated chemistry of [ 85006-31-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.97
TPSA : 80.56 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) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 2.02
Log Po/w (WLOGP) : 1.43
Log Po/w (MLOGP) : 0.64
Log Po/w (SILICOS-IT) : 2.09
Consensus Log Po/w : 1.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.38
Solubility : 0.716 mg/ml ; 0.00418 mol/l
Class : Soluble
Log S (Ali) : -3.34
Solubility : 0.0784 mg/ml ; 0.000458 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.77
Solubility : 2.93 mg/ml ; 0.0171 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.32

Safety of [ 85006-31-1 ]

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 [ 85006-31-1 ]

* 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 [ 85006-31-1 ]
  • Downstream synthetic route of [ 85006-31-1 ]

[ 85006-31-1 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 85006-31-1 ]
  • [ 35265-88-4 ]
Reference: [1] Patent: US2014/100366, 2014, A1,
  • 2
  • [ 2689-70-5 ]
  • [ 85006-31-1 ]
Reference: [1] Synthetic Communications, 2002, vol. 32, # 16, p. 2565 - 2568
[2] Patent: US4847386, 1989, A,
  • 3
  • [ 125089-02-3 ]
  • [ 85006-31-1 ]
Reference: [1] Patent: US5166346, 1992, A,
  • 4
  • [ 57-13-6 ]
  • [ 85006-31-1 ]
  • [ 35265-83-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 8, p. 2408 - 2411
  • 5
  • [ 85006-31-1 ]
  • [ 35265-83-9 ]
Reference: [1] Patent: US2012/15962, 2012, A1,
[2] Patent: US2012/15962, 2012, A1,
[3] Patent: US2014/100366, 2014, A1,
[4] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 16, p. 3766 - 3771
  • 6
  • [ 85006-31-1 ]
  • [ 175137-21-0 ]
Reference: [1] Patent: WO2011/93672, 2011, A2,
[2] Patent: WO2011/93684, 2011, A2,
[3] Patent: US2012/302567, 2012, A1,
[4] Patent: US2012/15962, 2012, A1,
[5] Patent: WO2012/156756, 2012, A2,
[6] Patent: US2013/53370, 2013, A1,
[7] Patent: WO2013/100632, 2013, A1,
[8] Patent: US2014/371219, 2014, A1,
[9] Bioorganic and Medicinal Chemistry, 2016, vol. 24, # 18, p. 4206 - 4217
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