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[ CAS No. 85656-65-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 85656-65-1
Chemical Structure| 85656-65-1
Chemical Structure| 85656-65-1
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Product Details of [ 85656-65-1 ]

CAS No. :85656-65-1 MDL No. :MFCD12402357
Formula : C9H7BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :RRXBTAPQBGUKPL-UHFFFAOYSA-N
M.W : 223.07 Pubchem ID :12846626
Synonyms :

Calculated chemistry of [ 85656-65-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.85
TPSA : 38.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 2.2
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : 1.9
Log Po/w (SILICOS-IT) : 2.4
Consensus Log Po/w : 2.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.23
Solubility : 0.133 mg/ml ; 0.000595 mol/l
Class : Soluble
Log S (Ali) : -2.65
Solubility : 0.498 mg/ml ; 0.00223 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.2
Solubility : 0.014 mg/ml ; 0.000063 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.62

Safety of [ 85656-65-1 ]

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 [ 85656-65-1 ]

* 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.

  • Downstream synthetic route of [ 85656-65-1 ]

[ 85656-65-1 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 344286-99-3 ]
  • [ 85656-65-1 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; ethanol; tin(ll) chloride
  • 4
  • [ 85656-65-1 ]
  • [ 85656-87-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 69 percent / Heating 2: CH2Cl2 / 48 h / Ambient temperature 3: 28 percent / 10percent aq. potassium hydroxide / 0.08 h
  • 5
  • [ 85656-65-1 ]
  • [ 85656-81-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 69 percent / Heating 2: CH2Cl2 / 48 h / Ambient temperature
  • 7
  • [ 591-19-5 ]
  • [ 85656-65-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: nitrobenzene; concentrated sulfuric acid 2: concentrated sulfuric acid; nitric acid 3: tin dichloride; hydrochloric acid; alcohol
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