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[ CAS No. 149104-88-1 ] {[proInfo.proName]}

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Chemical Structure| 149104-88-1
Chemical Structure| 149104-88-1
Structure of 149104-88-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 149104-88-1 ]

CAS No. :149104-88-1 MDL No. :MFCD01630820
Formula : C7H9BO4S Boiling Point : -
Linear Structure Formula :- InChI Key :VDUKDQTYMWUSAC-UHFFFAOYSA-N
M.W : 200.02 Pubchem ID :2734364
Synonyms :

Calculated chemistry of [ 149104-88-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.36
TPSA : 82.98 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) : -7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.06
Log Po/w (WLOGP) : -0.15
Log Po/w (MLOGP) : -0.22
Log Po/w (SILICOS-IT) : -1.42
Consensus Log Po/w : -0.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.33
Solubility : 9.41 mg/ml ; 0.047 mol/l
Class : Very soluble
Log S (Ali) : -1.36
Solubility : 8.81 mg/ml ; 0.0441 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.61
Solubility : 4.96 mg/ml ; 0.0248 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.14

Safety of [ 149104-88-1 ]

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 [ 149104-88-1 ]

* 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 [ 149104-88-1 ]
  • Downstream synthetic route of [ 149104-88-1 ]

[ 149104-88-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 850693-09-3 ]
  • [ 149104-88-1 ]
Reference: [1] Journal of Organic Chemistry, 2008, vol. 73, # 12, p. 4662 - 4670
  • 2
  • [ 149104-88-1 ]
  • [ 1257704-57-6 ]
Reference: [1] Organic Process Research and Development, 2016, vol. 20, # 12, p. 2085 - 2091
[2] Organic Process Research and Development, 2016, vol. 20, # 12, p. 2085 - 2091
  • 3
  • [ 1418013-41-8 ]
  • [ 149104-88-1 ]
  • [ 1418013-75-8 ]
Reference: [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 2, p. 437 - 450
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