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[ CAS No. 306937-20-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 306937-20-2
Chemical Structure| 306937-20-2
Chemical Structure| 306937-20-2
Structure of 306937-20-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 306937-20-2 ]

CAS No. :306937-20-2 MDL No. :MFCD01619006
Formula : C12H14BrNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :XRMSYCMCKRUWJD-UHFFFAOYSA-N
M.W : 316.15 Pubchem ID :723356
Synonyms :

Calculated chemistry of [ 306937-20-2 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 71.35
TPSA : 75.63 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 3.26
Log Po/w (WLOGP) : 3.3
Log Po/w (MLOGP) : 2.64
Log Po/w (SILICOS-IT) : 1.85
Consensus Log Po/w : 2.6

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.77
Solubility : 0.0536 mg/ml ; 0.00017 mol/l
Class : Soluble
Log S (Ali) : -4.52
Solubility : 0.0095 mg/ml ; 0.00003 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.56
Solubility : 0.0879 mg/ml ; 0.000278 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.42

Safety of [ 306937-20-2 ]

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 [ 306937-20-2 ]

* 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 [ 306937-20-2 ]
  • Downstream synthetic route of [ 306937-20-2 ]

[ 306937-20-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 24424-99-5 ]
  • [ 5794-88-7 ]
  • [ 306937-20-2 ]
Reference: [1] European Journal of Organic Chemistry, 2007, # 16, p. 2643 - 2649
  • 2
  • [ 118-92-3 ]
  • [ 306937-20-2 ]
Reference: [1] European Journal of Organic Chemistry, 2007, # 16, p. 2643 - 2649
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