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[ CAS No. 435273-55-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 435273-55-5
Chemical Structure| 435273-55-5
Chemical Structure| 435273-55-5
Structure of 435273-55-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 435273-55-5 ]

CAS No. :435273-55-5 MDL No. :MFCD11878013
Formula : C9H8BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :HNVZVGCFIFFWMV-UHFFFAOYSA-N
M.W : 226.07 Pubchem ID :21907534
Synonyms :

Calculated chemistry of [ 435273-55-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.0
TPSA : 20.31 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) : -6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : 1.65
Log Po/w (WLOGP) : 1.5
Log Po/w (MLOGP) : 2.17
Log Po/w (SILICOS-IT) : 2.39
Consensus Log Po/w : 1.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.65
Solubility : 0.505 mg/ml ; 0.00223 mol/l
Class : Soluble
Log S (Ali) : -1.69
Solubility : 4.62 mg/ml ; 0.0204 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.42
Solubility : 0.0859 mg/ml ; 0.00038 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 435273-55-5 ]

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

Application In Synthesis of [ 435273-55-5 ]

* 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 [ 435273-55-5 ]
  • Downstream synthetic route of [ 435273-55-5 ]

[ 435273-55-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 74-89-5 ]
  • [ 337536-14-8 ]
  • [ 435273-55-5 ]
YieldReaction ConditionsOperation in experiment
87% at 20℃; for 2 h; < Step 3>; Methyl 3-bromo-2-(bromomethyl)benzoate (5.27 g, 17 mmol) obtained in Step 2 was dissolved in 50 mi of tetrahydrofuran, 40percent methylamine aqueous solution (7.5 mi, 86 mmol) was added thereto, and the mixture was allowed to react for 2 hours at room temperature. The solvent was removed under a low pressure, and the resulting residue was diluted with water and extracted with ethyl acetate. The resulting organic layer was washed with saturated sodium, dried over anhydrous magnesium sulfate, and the solvent was removed under a reduced pressure. The resulting residue was subjected to silica gel column chromatography to obtain 4-bromo-2-methylisoindolin-l-one (3.36 g (87percent)).1H νMR (300 MHz, CDCl3) δ 7.68 (d, IH, J = 7.9 Hz), 7.53 (dd, IH, J = 7.9, 0.9 Hz), 7.26 (t, IH, J= 7.9 Hz), 4.20 (s, 2H), 3.11 (s, 3H).
Reference: [1] Patent: WO2009/51417, 2009, A2, . Location in patent: Page/Page column 13
[2] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 11, p. 3036 - 3040
[3] Patent: WO2012/74951, 2012, A1, . Location in patent: Page/Page column 36-37
  • 2
  • [ 593-51-1 ]
  • [ 337536-14-8 ]
  • [ 435273-55-5 ]
Reference: [1] Patent: US2005/26976, 2005, A1, . Location in patent: Page/Page column 25
[2] Patent: WO2004/108672, 2004, A1, . Location in patent: Page 55
  • 3
  • [ 99548-54-6 ]
  • [ 435273-55-5 ]
Reference: [1] Patent: WO2004/108672, 2004, A1,
  • 4
  • [ 76006-33-2 ]
  • [ 435273-55-5 ]
Reference: [1] Patent: WO2004/108672, 2004, A1,
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