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[ CAS No. 603122-82-3 ] {[proInfo.proName]}

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Chemical Structure| 603122-82-3
Chemical Structure| 603122-82-3
Structure of 603122-82-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 603122-82-3 ]

CAS No. :603122-82-3 MDL No. :MFCD06659874
Formula : C8H8BClO4 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 214.41 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 603122-82-3 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 52.56
TPSA : 66.76 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) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.31
Log Po/w (WLOGP) : -0.19
Log Po/w (MLOGP) : 0.79
Log Po/w (SILICOS-IT) : -0.2
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) : -2.11
Solubility : 1.65 mg/ml ; 0.0077 mol/l
Class : Soluble
Log S (Ali) : -2.31
Solubility : 1.04 mg/ml ; 0.00487 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.99
Solubility : 2.2 mg/ml ; 0.0103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 603122-82-3 ]

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 [ 603122-82-3 ]

* 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 [ 603122-82-3 ]
  • Downstream synthetic route of [ 603122-82-3 ]

[ 603122-82-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 334018-52-9 ]
  • [ 603122-82-3 ]
Reference: [1] Journal of Medicinal Chemistry, 2008, vol. 51, # 6, p. 1925 - 1944
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