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[ CAS No. 860444-64-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 860444-64-0
Chemical Structure| 860444-64-0
Chemical Structure| 860444-64-0
Structure of 860444-64-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 860444-64-0 ]

CAS No. :860444-64-0 MDL No. :MFCD09966038
Formula : C8H11BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :FHBHPSOVOJJEJN-UHFFFAOYSA-N
M.W : 215.09 Pubchem ID :11959047
Synonyms :

Calculated chemistry of [ 860444-64-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.75
TPSA : 29.26 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) : -6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 2.11
Log Po/w (MLOGP) : 2.22
Log Po/w (SILICOS-IT) : 1.34
Consensus Log Po/w : 1.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.81
Solubility : 0.334 mg/ml ; 0.00155 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 1.07 mg/ml ; 0.00497 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.01
Solubility : 0.211 mg/ml ; 0.000982 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 860444-64-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312+P330-P501 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 860444-64-0 ]

* 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 [ 860444-64-0 ]

[ 860444-64-0 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 860444-64-0 ]
  • 3-Brom-4-dimethylamino-benzoldiazoniumtetrafluoroborat [ No CAS ]
YieldReaction ConditionsOperation in experiment
(i) NaNO2, aq. HCl, (ii) NH4BF4; Multistep reaction;
  • 2
  • [ 64230-23-5 ]
  • [ 860444-64-0 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; tin(ll) chloride
  • 3
  • [ 860444-64-0 ]
  • [ 586-96-9 ]
  • [ 100709-22-6 ]
YieldReaction ConditionsOperation in experiment
With acetic acid
  • 4
  • [ 5411-50-7 ]
  • [ 860444-64-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 2: SnCl2, aq. HCl
  • 5
  • [ 860444-64-0 ]
  • C8H10BrN3O3S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: (i) NaNO2, aq. HCl, (ii) NH4BF4 2: Na2SO3 / H2O
  • 6
  • [ 10403-47-1 ]
  • [ 860444-64-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: (i) NaNO2, H2SO4, AcOH, (ii) CuBr, aq. HBr 3: SnCl2, aq. HCl
  • 7
  • [ 615-36-1 ]
  • [ 860444-64-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: aq. HNO3, H2SO4 2: (i) NaNO2, H2SO4, AcOH, (ii) CuBr, aq. HBr 4: SnCl2, aq. HCl
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