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[ CAS No. 1313219-33-8 ] {[proInfo.proName]}

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Chemical Structure| 1313219-33-8
Chemical Structure| 1313219-33-8
Structure of 1313219-33-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1313219-33-8 ]

CAS No. :1313219-33-8 MDL No. :MFCD12759022
Formula : C8H9BrClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SAXXAMCWURKCHM-FJXQXJEOSA-N
M.W : 266.52 Pubchem ID :91844801
Synonyms :

Calculated chemistry of [ 1313219-33-8 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.36
TPSA : 63.32 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.21
Log Po/w (WLOGP) : 2.01
Log Po/w (MLOGP) : -0.39
Log Po/w (SILICOS-IT) : 1.2
Consensus Log Po/w : 0.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.57
Solubility : 7.18 mg/ml ; 0.0269 mol/l
Class : Very soluble
Log S (Ali) : -0.66
Solubility : 57.9 mg/ml ; 0.217 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.32
Solubility : 1.28 mg/ml ; 0.00479 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.88

Safety of [ 1313219-33-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1313219-33-8 ]

* 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 [ 1313219-33-8 ]
  • Downstream synthetic route of [ 1313219-33-8 ]

[ 1313219-33-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 24424-99-5 ]
  • [ 1313219-33-8 ]
  • [ 1228547-87-2 ]
Reference: [1] Tetrahedron, 2009, vol. 65, # 29-30, p. 5849 - 5854
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