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[ CAS No. 116435-77-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 116435-77-9
Chemical Structure| 116435-77-9
Chemical Structure| 116435-77-9
Structure of 116435-77-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 116435-77-9 ]

CAS No. :116435-77-9 MDL No. :MFCD08445676
Formula : C6H6BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :JBNSVEGZVHJLMS-UHFFFAOYSA-N
M.W : 188.02 Pubchem ID :21702252
Synonyms :

Calculated chemistry of [ 116435-77-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.57
TPSA : 46.25 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 : Yes
Log Kp (skin permeation) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.38
Log Po/w (XLOGP3) : 1.58
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 1.34
Consensus Log Po/w : 1.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.49
Solubility : 0.602 mg/ml ; 0.0032 mol/l
Class : Soluble
Log S (Ali) : -2.16
Solubility : 1.29 mg/ml ; 0.00689 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.32
Solubility : 0.906 mg/ml ; 0.00482 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.26

Safety of [ 116435-77-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 116435-77-9 ]

* 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 [ 116435-77-9 ]
  • Downstream synthetic route of [ 116435-77-9 ]

[ 116435-77-9 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 5473-01-8 ]
  • [ 116435-77-9 ]
YieldReaction ConditionsOperation in experiment
92% With boron tribromide In methanol; dichloromethane Step B:
2-Amino-3-bromophenol.
To an ice cooled solution of 6-bromo-2-anisidine (1.01 g, 5 mmol) in methylene chloride (30 mL) was slowly added a 1.0 M solution of boron tribromide in methylene chloride (10 mL, 10 mmol) via syringe.
The reaction was slowly warmed to room temperature and stirred overnight.
Methanol (10 mL) was added and the solvents removed by rotoevaporation to give the title compound (0.87 g, 92percent yield).
Reference: [1] Patent: US6291511, 2001, B1,
  • 2
  • [ 1431458-17-1 ]
  • [ 116435-77-9 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 10, p. 2334 - 2337
  • 3
  • [ 76361-99-4 ]
  • [ 116435-77-9 ]
Reference: [1] Journal of the Chemical Society, 1928, p. 2703
  • 4
  • [ 116435-77-9 ]
  • [ 863870-87-5 ]
Reference: [1] Journal of the Chemical Society, 1934, p. 137
  • 5
  • [ 116435-77-9 ]
  • [ 855836-52-1 ]
Reference: [1] Journal of the Chemical Society, 1934, p. 137
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