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[ CAS No. 53848-00-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 53848-00-3
Chemical Structure| 53848-00-3
Chemical Structure| 53848-00-3
Structure of 53848-00-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 53848-00-3 ]

CAS No. :53848-00-3 MDL No. :MFCD08688826
Formula : C9H7BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :IOVSUHJPAAEIGB-UHFFFAOYSA-N
M.W : 223.07 Pubchem ID :186673
Synonyms :

Calculated chemistry of [ 53848-00-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.72
TPSA : 28.68 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) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 2.41
Log Po/w (WLOGP) : 2.84
Log Po/w (MLOGP) : 1.77
Log Po/w (SILICOS-IT) : 3.26
Consensus Log Po/w : 2.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.35
Solubility : 0.0988 mg/ml ; 0.000443 mol/l
Class : Soluble
Log S (Ali) : -2.65
Solubility : 0.494 mg/ml ; 0.00222 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.61
Solubility : 0.00545 mg/ml ; 0.0000244 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 53848-00-3 ]

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

Application In Synthesis of [ 53848-00-3 ]

* 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.

  • Upstream synthesis route of [ 53848-00-3 ]
  • Downstream synthetic route of [ 53848-00-3 ]

[ 53848-00-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 618-44-0 ]
  • [ 77287-34-4 ]
  • [ 53848-00-3 ]
YieldReaction ConditionsOperation in experiment
53% at 170 - 180℃; General procedure: A solution of α-bromophenone derivative (1.34 mmol) was heated (170-180° C.) in formamide (10 mL) for 5-10 h. The solution was allowed to cool to rt and the mixture was diluted with saturated NaHCO3 (20 mL) and the aqueous phase was extracted with EtOAc (3×50 mL). The combined organic layers were washed with water, brine, dried (Na2SO4) and concentrated in vacuo to afford the crude residue which was purified by flash column chromatography on silica gel to yield the final product.
Reference: [1] Patent: US9174942, 2015, B2, . Location in patent: Page/Page column 204
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