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[ CAS No. 91273-58-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 91273-58-4
Chemical Structure| 91273-58-4
Chemical Structure| 91273-58-4
Structure of 91273-58-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 91273-58-4 ]

CAS No. :91273-58-4 MDL No. :MFCD01075209
Formula : C11H15BrO Boiling Point : -
Linear Structure Formula :- InChI Key :QVIBBFFDRDHFSJ-UHFFFAOYSA-N
M.W : 243.14 Pubchem ID :2735492
Synonyms :

Calculated chemistry of [ 91273-58-4 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 5
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.59
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.86
Log Po/w (XLOGP3) : 3.13
Log Po/w (WLOGP) : 3.08
Log Po/w (MLOGP) : 3.2
Log Po/w (SILICOS-IT) : 3.58
Consensus Log Po/w : 3.17

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.33
Solubility : 0.113 mg/ml ; 0.000467 mol/l
Class : Soluble
Log S (Ali) : -2.99
Solubility : 0.247 mg/ml ; 0.00102 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.65
Solubility : 0.00549 mg/ml ; 0.0000226 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.54

Safety of [ 91273-58-4 ]

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 [ 91273-58-4 ]

* 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 [ 91273-58-4 ]
  • Downstream synthetic route of [ 91273-58-4 ]

[ 91273-58-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 63930-46-1 ]
  • [ 91273-58-4 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2015, vol. 6, # 3, p. 334 - 338
  • 2
  • [ 63930-46-1 ]
  • [ 124-63-0 ]
  • [ 91273-58-4 ]
Reference: [1] Patent: US4524212, 1985, A,
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