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[ CAS No. 129053-70-9 ] {[proInfo.proName]}

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Chemical Structure| 129053-70-9
Chemical Structure| 129053-70-9
Structure of 129053-70-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 129053-70-9 ]

CAS No. :129053-70-9 MDL No. :MFCD12828094
Formula : C9H6BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :KJUQKWSZCIOQKY-UHFFFAOYSA-N
M.W : 224.05 Pubchem ID :44203012
Synonyms :

Calculated chemistry of [ 129053-70-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.64
TPSA : 26.03 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) : -5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.24
Log Po/w (XLOGP3) : 3.02
Log Po/w (WLOGP) : 3.1
Log Po/w (MLOGP) : 1.77
Log Po/w (SILICOS-IT) : 3.13
Consensus Log Po/w : 2.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.74
Solubility : 0.0404 mg/ml ; 0.00018 mol/l
Class : Soluble
Log S (Ali) : -3.23
Solubility : 0.131 mg/ml ; 0.000587 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.62
Solubility : 0.00544 mg/ml ; 0.0000243 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.5

Safety of [ 129053-70-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 129053-70-9 ]

* 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 [ 129053-70-9 ]
  • Downstream synthetic route of [ 129053-70-9 ]

[ 129053-70-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1006-68-4 ]
  • [ 129053-70-9 ]
Reference: [1] Organic Letters, 2009, vol. 11, # 2, p. 421 - 423
[2] Journal of Organic Chemistry, 2009, vol. 74, # 21, p. 8309 - 8313
  • 2
  • [ 129053-62-9 ]
  • [ 129053-70-9 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1990, vol. 99, p. 89 - 101
  • 3
  • [ 98-88-4 ]
  • [ 129053-70-9 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1990, vol. 99, p. 89 - 101
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