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[ CAS No. 42834-01-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 42834-01-5
Chemical Structure| 42834-01-5
Chemical Structure| 42834-01-5
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Product Details of [ 42834-01-5 ]

CAS No. :42834-01-5 MDL No. :MFCD09260481
Formula : C7H8BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :RXVSMILQHDQEDM-UHFFFAOYSA-N
M.W : 202.05 Pubchem ID :23436892
Synonyms :

Calculated chemistry of [ 42834-01-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.24
TPSA : 22.12 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) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 2.21
Log Po/w (WLOGP) : 2.24
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 2.33
Consensus Log Po/w : 2.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.8
Solubility : 0.322 mg/ml ; 0.0016 mol/l
Class : Soluble
Log S (Ali) : -2.31
Solubility : 0.992 mg/ml ; 0.00491 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.42
Solubility : 0.0777 mg/ml ; 0.000385 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.02

Safety of [ 42834-01-5 ]

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 [ 42834-01-5 ]

* 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 [ 42834-01-5 ]
  • Downstream synthetic route of [ 42834-01-5 ]

[ 42834-01-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 42834-01-5 ]
  • [ 55717-45-8 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 1281,1286
  • 2
  • [ 42834-01-5 ]
  • [ 89943-11-3 ]
Reference: [1] Journal of Organic Chemistry, 2012, vol. 77, # 17, p. 7471 - 7478
  • 3
  • [ 55717-45-8 ]
  • [ 75-03-6 ]
  • [ 42834-01-5 ]
YieldReaction ConditionsOperation in experiment
100%
Stage #1: With sodium hydride In N,N-dimethyl-formamide at 20℃; for 0.5 h;
Stage #2: at 20℃; for 3.5 h;
Reference Example 12 [0441] Step 1 [0442] To a solution of Compound vii-2 (2.0g, 11.49mmol) in DMF (20mL) was added sodium hydride (0.644g, 16.09mmol) at room temperature, and the mixture was stirred for 30 minutes. Iodoethane (1.858mL, 22.99mmol) was added to the mixture and the resulting mixture was stirred for additional 3.5 hours at room temperature. To the reaction mixture was added water, and the mixture was extracted with ethyl acetate. The organic layer was washed by water and brine, dried over anhydrous magnesium sulphate, and concentrated in vacuo. The resulting residue was purified by silica gel column chromatography (hexane-ethyl acetate) to give Compound vii-3 (2.32g, Yield 100percent). [0443] 1H-NMR (CDCl3) δ: 8.03 (1H, d, J = 2.75 Hz), 7.35 (1H, d, J = 8.69 Hz), 7.07 (1H, dd, J = 8.62, 2.97 Hz), 4.05 (2H, q, J = 6.91 Hz), 1.43 (3H, t, J = 6.94 Hz).
Reference: [1] Patent: EP2752410, 2014, A1, . Location in patent: Paragraph 0441-0443
[2] Patent: WO2012/74126, 2012, A1, . Location in patent: Page/Page column 335; 336
  • 4
  • [ 55717-45-8 ]
  • [ 74-96-4 ]
  • [ 42834-01-5 ]
Reference: [1] Patent: US2012/214785, 2012, A1, . Location in patent: Page/Page column 46
[2] Patent: WO2013/92616, 2013, A1, . Location in patent: Page/Page column 92
[3] Patent: US2013/158004, 2013, A1, . Location in patent: Paragraph 0559; 0560; 0561; 0562; 0563
  • 5
  • [ 89943-11-3 ]
  • [ 42834-01-5 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 673,690
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