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[ CAS No. 70399-02-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 70399-02-9
Chemical Structure| 70399-02-9
Chemical Structure| 70399-02-9
Structure of 70399-02-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 70399-02-9 ]

CAS No. :70399-02-9 MDL No. :MFCD20441891
Formula : C9H11BrO2S Boiling Point : -
Linear Structure Formula :- InChI Key :WQZTWNHNXOSAAR-UHFFFAOYSA-N
M.W : 263.15 Pubchem ID :19959947
Synonyms :

Calculated chemistry of [ 70399-02-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.85
TPSA : 42.52 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.18
Log Po/w (XLOGP3) : 2.83
Log Po/w (WLOGP) : 3.71
Log Po/w (MLOGP) : 2.88
Log Po/w (SILICOS-IT) : 2.3
Consensus Log Po/w : 2.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.46
Solubility : 0.0904 mg/ml ; 0.000344 mol/l
Class : Soluble
Log S (Ali) : -3.38
Solubility : 0.109 mg/ml ; 0.000416 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.0
Solubility : 0.0263 mg/ml ; 0.0001 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.18

Safety of [ 70399-02-9 ]

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 [ 70399-02-9 ]

* 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 [ 70399-02-9 ]
  • Downstream synthetic route of [ 70399-02-9 ]

[ 70399-02-9 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 26732-20-7 ]
  • [ 106-53-6 ]
  • [ 70399-02-9 ]
  • [ 173387-45-6 ]
Reference: [1] Patent: US5620966, 1997, A,
  • 2
  • [ 70398-89-9 ]
  • [ 70399-02-9 ]
Reference: [1] Journal of Organic Chemistry, 1979, vol. 44, # 15, p. 2642 - 2646
  • 3
  • [ 106-37-6 ]
  • [ 70399-02-9 ]
Reference: [1] Journal of Organic Chemistry, 1979, vol. 44, # 15, p. 2642 - 2646
  • 4
  • [ 75-30-9 ]
  • [ 106-53-6 ]
  • [ 70399-02-9 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1931, vol. <2> 132, p. 24,25
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