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[ CAS No. 1261470-87-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1261470-87-4
Chemical Structure| 1261470-87-4
Chemical Structure| 1261470-87-4
Structure of 1261470-87-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1261470-87-4 ]

CAS No. :1261470-87-4 MDL No. :MFCD18391619
Formula : C7H4BrIO Boiling Point : -
Linear Structure Formula :- InChI Key :JFFYPBIPKMTEEQ-UHFFFAOYSA-N
M.W : 310.91 Pubchem ID :53231310
Synonyms :

Calculated chemistry of [ 1261470-87-4 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.25
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 2.73
Log Po/w (WLOGP) : 2.87
Log Po/w (MLOGP) : 3.08
Log Po/w (SILICOS-IT) : 3.63
Consensus Log Po/w : 2.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.87
Solubility : 0.0424 mg/ml ; 0.000136 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.562 mg/ml ; 0.00181 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.13
Solubility : 0.0229 mg/ml ; 0.0000738 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.73

Safety of [ 1261470-87-4 ]

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 [ 1261470-87-4 ]

* 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 [ 1261470-87-4 ]
  • Downstream synthetic route of [ 1261470-87-4 ]

[ 1261470-87-4 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 885681-96-9 ]
  • [ 1261470-87-4 ]
YieldReaction ConditionsOperation in experiment
90% With 4-methylmorpholine N-oxide In acetonitrile at 0 - 20℃; for 2 h; Inert atmosphere; Molecular sieve 4 Å 4-bromo-2-iodobenzaldehyde (17b). A solution of N-methyl morpholine-N- oxide (2.81 g, 23.2 mmol) and 4 A sieves (19 g) in acetonitrile (60 mL) in a dried 250 mL Schlenk flask under nitrogen was cooled to 0 °C, and benzyl bromide 15b (2.9 g,7.7 mmol) was added at once. The reaction mixture was held at 0 °C for 2 h before warming to room temperature. The reaction mixture was then filtered through a short plug (Si02: hexane) to yield 2.15 g (6.92 mmol, 90percent) of 17b as an off-white solid.1H-NMR (400 MHz, CDCb) δ: 9.99 (s, 1H), 8.13 (d, 1 H, J= 0.8 Hz), 7.73 (dd, 1H, J= 8.3, 0.8 Hz), 7.61 (dd, 1H, J= 8.3, 0.8 Hz); 13C- MR (100 MHz, CDC13) δ: 194.7,142.8, 134.1, 132.3, 131.1, 130.2, 100.9; HRMS (EI) m/z calculated for CvFLBrlO[M*]; 309.8490, found 309.8489.
Reference: [1] Journal of Organic Chemistry, 2011, vol. 76, # 7, p. 2227 - 2239
[2] Synthesis, 2011, # 15, p. 2387 - 2391
[3] Patent: WO2011/127383, 2011, A2, . Location in patent: Page/Page column 75
  • 2
  • [ 1093418-75-7 ]
  • [ 1261470-87-4 ]
Reference: [1] Organic Letters, 2018, vol. 20, # 17, p. 5190 - 5193
  • 3
  • [ 135484-83-2 ]
  • [ 1261470-87-4 ]
Reference: [1] Organic Letters, 2018, vol. 20, # 17, p. 5190 - 5193
  • 4
  • [ 260558-15-4 ]
  • [ 1261470-87-4 ]
Reference: [1] Journal of Organic Chemistry, 2011, vol. 76, # 7, p. 2227 - 2239
[2] Synthesis, 2011, # 15, p. 2387 - 2391
[3] Patent: WO2011/127383, 2011, A2,
  • 5
  • [ 106-38-7 ]
  • [ 1261470-87-4 ]
Reference: [1] Journal of Organic Chemistry, 2011, vol. 76, # 7, p. 2227 - 2239
[2] Patent: WO2011/127383, 2011, A2,
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