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[ CAS No. 1301205-62-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1301205-62-8
Chemical Structure| 1301205-62-8
Structure of 1301205-62-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1301205-62-8 ]

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Product Details of [ 1301205-62-8 ]

CAS No. :1301205-62-8 MDL No. :MFCD18410706
Formula : C10H8BBrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MEZCZWDLMIBKID-UHFFFAOYSA-N
M.W : 250.88 Pubchem ID :67302816
Synonyms :

Calculated chemistry of [ 1301205-62-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 61.47
TPSA : 40.46 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) : -5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.77
Log Po/w (WLOGP) : 1.28
Log Po/w (MLOGP) : 2.05
Log Po/w (SILICOS-IT) : 1.0
Consensus Log Po/w : 1.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.6
Solubility : 0.0626 mg/ml ; 0.000249 mol/l
Class : Soluble
Log S (Ali) : -3.28
Solubility : 0.133 mg/ml ; 0.000531 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.82
Solubility : 0.0379 mg/ml ; 0.000151 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.01

Safety of [ 1301205-62-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1301205-62-8 ]

* 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 [ 1301205-62-8 ]

[ 1301205-62-8 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 580-13-2 ]
  • [ 1301205-62-8 ]
YieldReaction ConditionsOperation in experiment
82% With 2,2,6,6-tetramethyl-piperidine; n-butyllithium; Triisopropyl borate In tetrahydrofuran; hexane at -74 - 20℃; Inert atmosphere; Cooling with methanol-dry ice; 6 In a nitrogen atmosphere, 2,2,6,6-tetramethylpiperidine (8.2 g, 58 mmol, 1.5 eq.) was dissolved in anhydrous THF (80 ml), and the resulting solution was cooled to -30° C. in dry ice/methanol bath. To this solution, an n-butyllithium/hexane solution (1.6 mol/L, 37 mL, 59 mmol, 1 eq. to TMP) was added dropwise, followed stirring at -20° C. for 20 minutes. The reaction mixture was cooled to -74° C., and triisopropyl borate (18 mL, 78 mmol, 2 eq.) was added. After 5 minutes, a 2-bromonaphthalene/anhydrous THF solution (8 g, 39 mmol/15 mL) was dropped over 10 minutes. The reaction mixture was stirred for 10 hours in a range of -74° C. and room temperature, and left for a night. The reaction mixture was cooled in water bath, quenched with a 5% solution of hydrochloric acid (100 ml) gradually, and washed with toluene (100 ml). This was extracted with a 5% solution of sodium hydroxide (150 ml), a water phase was collected and cooled in ice bath, and the pH of the resultant was adjusted to 2 by adding concentrated hydrochloric acid gradually. The resulting solids were separated by filtration and washed with water to obtain intermediate B2 which are white solids (8.0 g, yield 82%).
With n-butyllithium; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; Triisopropyl borate In tetrahydrofuran at -78 - 20℃; Inert atmosphere;
  • 2
  • [ 1301205-62-8 ]
  • [ 116632-14-5 ]
  • 3-amino-3′-bromo-2,2′-binaphthyl [ No CAS ]
  • 3
  • [ 19658-77-6 ]
  • [ 1301205-62-8 ]
  • 1-(3-bromonaphthalen-2-yl)isoquinoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
38% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In 1,2-dimethoxyethane; water for 6h; Reflux; Inert atmosphere;
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