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[ CAS No. 3875-78-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3875-78-3
Chemical Structure| 3875-78-3
Structure of 3875-78-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3875-78-3 ]

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Product Details of [ 3875-78-3 ]

CAS No. :3875-78-3 MDL No. :MFCD10698725
Formula : C9H9BrO Boiling Point : No data available
Linear Structure Formula :- InChI Key :KPFDABVKWKOIME-UHFFFAOYSA-N
M.W : 213.07 Pubchem ID :10856814
Synonyms :

Calculated chemistry of [ 3875-78-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.29
TPSA : 9.23 ?2

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) : -5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.49
Log Po/w (XLOGP3) : 2.98
Log Po/w (WLOGP) : 2.77
Log Po/w (MLOGP) : 2.78
Log Po/w (SILICOS-IT) : 3.44
Consensus Log Po/w : 2.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.44
Solubility : 0.077 mg/ml ; 0.000361 mol/l
Class : Soluble
Log S (Ali) : -2.84
Solubility : 0.31 mg/ml ; 0.00145 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.83
Solubility : 0.0318 mg/ml ; 0.000149 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 3875-78-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 3875-78-3 ]

* 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 [ 3875-78-3 ]

[ 3875-78-3 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 56-23-5 ]
  • [ 128-08-5 ]
  • [ 493-08-3 ]
  • [ 94-36-0 ]
  • [ 3875-78-3 ]
  • 3
  • [ 493-08-3 ]
  • [ 3875-78-3 ]
  • 4-bromo-3,4-dihydro-2H-chromene [ No CAS ]
  • 6
  • [ 57083-30-4 ]
  • [ 3875-78-3 ]
  • 7
  • [ 56-23-5 ]
  • [ 57083-30-4 ]
  • [ 94-36-0 ]
  • [ 3875-78-3 ]
  • 8
  • [ 109210-20-0 ]
  • [ 3875-78-3 ]
YieldReaction ConditionsOperation in experiment
82% The mixture was stirred at room temperature for 3 h and then washed with water (20 ml) and brine (20 ml) and the organic layer separated, dried (MgSO4) and evaporated to a thick yellow oil, which was purified by column chromatography using 5% EtOAc in pentane to give the title product (1.3 g, 82%); 1H-NMR (400 MHz, CDCl3) delta: 1.90-1.98 (m, 2H), 2.73 (t, 2H), 4.14 (t, 2H), 6.61 (d, 1H), 7.08-7.15 (m, 2H).
  • 10
  • [ 56-23-5 ]
  • [ 493-08-3 ]
  • [ 7726-95-6 ]
  • [ 3875-78-3 ]
  • 11
  • [ 3875-78-3 ]
  • copper (I)-cyanide [ No CAS ]
  • chromane-6-carbonitrile [ No CAS ]
  • 12
  • [ 67900-64-5 ]
  • P2O5 [ No CAS ]
  • [ 3875-78-3 ]
  • 13
  • [ 20921-00-0 ]
  • [ 3875-78-3 ]
  • 14
  • [ 13997-74-5 ]
  • [ 3875-78-3 ]
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