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[ CAS No. 154230-29-2 ] {[proInfo.proName]}

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Chemical Structure| 154230-29-2
Chemical Structure| 154230-29-2
Structure of 154230-29-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 154230-29-2 ]

CAS No. :154230-29-2 MDL No. :MFCD02093767
Formula : C8H8BClO2 Boiling Point : -
Linear Structure Formula :ClC6H4CHCHB(OH)2 InChI Key :HWSDRAPTZRYXHN-AATRIKPKSA-N
M.W : 182.41 Pubchem ID :642694
Synonyms :

Calculated chemistry of [ 154230-29-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.68
TPSA : 40.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.1
Log Po/w (WLOGP) : 1.26
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 0.36
Consensus Log Po/w : 1.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.53
Solubility : 0.536 mg/ml ; 0.00294 mol/l
Class : Soluble
Log S (Ali) : -2.58
Solubility : 0.48 mg/ml ; 0.00263 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.99
Solubility : 1.85 mg/ml ; 0.0101 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 154230-29-2 ]

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 [ 154230-29-2 ]

* 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 [ 154230-29-2 ]

[ 154230-29-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 18791-78-1 ]
  • [ 154230-29-2 ]
  • 4-[2-(4-chlorophenyl)-vinyl]-thiophene-3-carbaldehyde [ No CAS ]
YieldReaction ConditionsOperation in experiment
54 - 55% With potassium phosphate; triphenylphosphine;palladium diacetate; In acetonitrile; at 94℃; for 32h; To a 40-mL scintillation vial containing trans-2-(4-chlorophenyl)vinylboronic acid (0.42 g, 2.30 mmol), <strong>[18791-78-1]3-bromo-4-formylthiophene</strong> (0.40 g, 2.09 mmol), K3PO4 (0.490 g, 2.30 mmol), TPP (22 mg, 0.08 mmol, 4 mol %), Pd(OAc)2 (4.7 mg, 0.02 mmol, 1 mol %) and a stir-bar, was added acetonitrile (2.5 mL). The vial was purged with N2, capped tightly and heated at 94 C. (aluminum multi-reaction block) while vigorously stirred for 32 h. The reaction was diluted with water and extracted with EtOAc (3*50 mL). The combined extracts were washed with brine, dried over Na2SO4, filtered and concentrated. Purification by flash chromatography (Isco CombiFlash) 0-10% EtOAc in heptane afforded the desired 4-[2-(4-chlorophenyl)-vinyl]-thiophene-3-carbaldehyde (285 mg, 54%). 1H NMR (400 MHz, CDCl3) delta ppm 6.99 (d, J=16.38 Hz, 1H), 7.31-7.36 (m, 2H), 7.45-7.49 (m, 2H), 7.50 (d, J=3.20 Hz, 1H), 7.76 (dd, J=16.34, 0.78 Hz, 1H), 8.13 (d, J=3.20 Hz, 1H), 10.07 (d, J=0.82 Hz, 1H).
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