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[ CAS No. 31309-57-6 ]

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3d Animation Molecule Structure of 31309-57-6
Chemical Structure| 31309-57-6
Chemical Structure| 31309-57-6
Structure of 31309-57-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 31309-57-6 ]

CAS No. :31309-57-6 MDL No. :MFCD01129734
Formula : C12H11BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :VEBGCBOKYDSVHR-UHFFFAOYSA-N
M.W :263.13 Pubchem ID :743689
Synonyms :

Calculated chemistry of [ 31309-57-6 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 65.73
TPSA : 24.92 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 3.06
Log Po/w (WLOGP) : 3.11
Log Po/w (MLOGP) : 2.43
Log Po/w (SILICOS-IT) : 3.21
Consensus Log Po/w : 2.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.79
Solubility : 0.0424 mg/ml ; 0.000161 mol/l
Class : Soluble
Log S (Ali) : -3.25
Solubility : 0.148 mg/ml ; 0.000562 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.85
Solubility : 0.000369 mg/ml ; 0.0000014 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.76

Safety of [ 31309-57-6 ]

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

Application In Synthesis of [ 31309-57-6 ]

* 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 [ 31309-57-6 ]

[ 31309-57-6 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 29202-08-2 ]
  • [ 31309-57-6 ]
YieldReaction ConditionsOperation in experiment
With sodium tetrahydroborate In ethanol for 18h; Ambient temperature;
Multi-step reaction with 2 steps 1: [CpFe(IMes)(CO2)]I / 30 h / 30 °C / Inert atmosphere; Neat (no solvent); Irradiation 2: water; sodium hydroxide / methanol / 0.5 h / 20 °C / Inert atmosphere
  • 2
  • [ 1121-60-4 ]
  • [ 31309-57-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: toluene / 2 h / Heating 2: sodium borohydride / ethanol / 18 h / Ambient temperature
  • 3
  • [ 106-40-1 ]
  • [ 31309-57-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: toluene / 2 h / Heating 2: sodium borohydride / ethanol / 18 h / Ambient temperature
  • 4
  • C18H17BrN2Si [ No CAS ]
  • [ 31309-57-6 ]
YieldReaction ConditionsOperation in experiment
70 mg With water; sodium hydroxide In methanol at 20℃; for 0.5h; Inert atmosphere;
  • 5
  • [ 586-98-1 ]
  • [ 106-40-1 ]
  • [ 31309-57-6 ]
YieldReaction ConditionsOperation in experiment
88% With dichloro-(N-4,6-dimethyl-2-pyrimidinylimidazole)(p-cymene)ruthenium (II); potassium hydroxide In 5,5-dimethyl-1,3-cyclohexadiene at 120℃; for 12h; Sealed tube; Inert atmosphere; General Procedure for the N-alkylation. General procedure: A reaction tube was charged with amines (1 mmol), alcohols (1.1 mmol) catalyst1 (0.01 mmol), the selected base (1.0 mmol), and solvent (3 mL) under the nitrogen gas. The reaction mixture was heated at 120 °C for 12 h. After being cooled, the solvent was evaporated and the product was separated by passing through a silica gel column.
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