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[ CAS No. 38985-79-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 38985-79-4
Chemical Structure| 38985-79-4
Chemical Structure| 38985-79-4
Structure of 38985-79-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 38985-79-4 ]

CAS No. :38985-79-4 MDL No. :MFCD00040904
Formula : C9H8BrNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :QVABAFHRLMDDLM-UHFFFAOYSA-N
M.W : 258.07 Pubchem ID :520935
Synonyms :

Calculated chemistry of [ 38985-79-4 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.41
TPSA : 66.4 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) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : 2.57
Log Po/w (WLOGP) : 1.91
Log Po/w (MLOGP) : 1.83
Log Po/w (SILICOS-IT) : 1.48
Consensus Log Po/w : 1.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.18
Solubility : 0.171 mg/ml ; 0.000663 mol/l
Class : Soluble
Log S (Ali) : -3.61
Solubility : 0.063 mg/ml ; 0.000244 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.02
Solubility : 0.249 mg/ml ; 0.000966 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.6

Safety of [ 38985-79-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 38985-79-4 ]

* 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 [ 38985-79-4 ]
  • Downstream synthetic route of [ 38985-79-4 ]

[ 38985-79-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 38985-79-4 ]
  • [ 5426-59-5 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2015, vol. 6, # 3, p. 308 - 312
  • 2
  • [ 38985-79-4 ]
  • [ 4692-98-2 ]
Reference: [1] European Journal of Organic Chemistry, 2014, vol. 2014, # 3, p. 564 - 574
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