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[ CAS No. 16152-51-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 16152-51-5
Chemical Structure| 16152-51-5
Structure of 16152-51-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 16152-51-5 ]

CAS No. :16152-51-5 MDL No. :MFCD01074614
Formula : C9H13BO2 Boiling Point : -
Linear Structure Formula :- InChI Key :IAEUFBDMVKQCLU-UHFFFAOYSA-N
M.W : 164.01 Pubchem ID :2773480
Synonyms :

Calculated chemistry of [ 16152-51-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.85
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) : 1.95
Log Po/w (WLOGP) : 0.49
Log Po/w (MLOGP) : 1.26
Log Po/w (SILICOS-IT) : 0.19
Consensus Log Po/w : 0.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.32
Solubility : 0.779 mg/ml ; 0.00475 mol/l
Class : Soluble
Log S (Ali) : -2.42
Solubility : 0.617 mg/ml ; 0.00376 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.1
Solubility : 1.3 mg/ml ; 0.00791 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 16152-51-5 ]

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 [ 16152-51-5 ]

* 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.

  • Downstream synthetic route of [ 16152-51-5 ]

[ 16152-51-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 621-38-5 ]
  • [ 16152-51-5 ]
  • [ 916762-56-6 ]
YieldReaction ConditionsOperation in experiment
90% With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In ethanol; water; toluene; at 110℃; for 3h; An aqueous sodium carbonate solution (2M, 8.0 ml), ethanol (5.4 ml), 4-isopropylphenylboronic acid (1.6 g, 9.6 mmol) and tetrakis(triphenylphosphine)palladium (0.19 g, 0.16 mmol) were added to a solution of <strong>[621-38-5]3-bromoacetanilide</strong> (1.7 g, 8.0 mmol) obtained from 3-bromoaniline by the same process as in Reference Example 5 in toluene (20 ml), and the resulting mixture was heated to 110C. After 3 hours of stirring, a saturated aqueous sodium chloride solution was added thereto, followed by extraction with chloroform. The extract solution was washed with a saturated aqueous sodium chloride solution, dried over sodium sulfate and then concentrated under reduced pressure. The resulting residue was purified by the use of a silica gel column (chloroform : methanol = 50 : 1). Then, the purified residue was recrystallized from chloroform/hexane to obtain the desired compound (1.8 g, 90%). 1H-NMR (CDCl3) delta 1.28(d, J=7.0Hz, 6H), 1.58-1.59(m, 1H), 2.20(s, 3H), 2.95(tt, J=7.0, 7.0Hz, 1H), 7.26-7.40(m, 4H), 7.49-7.53(m, 3H), 7.69(br.s, 1H).
  • 2
  • [ 84500-41-4 ]
  • [ 16152-51-5 ]
  • benzyl N-[(benzyloxy)carbonyl]-O-(4-isopropylphenyl)-L-threoninate [ No CAS ]
  • 3
  • [ 16152-51-5 ]
  • [ 16657-07-1 ]
  • 4-(4-isopropylphenyl)indene [ No CAS ]
YieldReaction ConditionsOperation in experiment
100% With bis-triphenylphosphine-palladium(II) chloride; potassium phosphate; triphenylphosphine; In 1,2-dimethoxyethane; water; at 90℃; for 8h; 38 g (180 mmol) of tripotassium phosphate, 100 mL of distilled water, 100 mL of DME, 11 g (67.1 mmol) of 4-isopropylphenylboronic acid, 11.0 g (56.4 mmol) of <strong>[16657-07-1]7-bromo-1H-indene</strong>, 323 mg (0.460 mmol) of dichlorobis(triphenylphosphine)palladium, and 432 mg (1.65 mmol) of triphenyl phosphine were put into a 500-mL glass reactor in that order, and then heated under reflux at 90 C. for 8 hours. This was left cooled to room temperature, then the reaction liquid was poured into 100 mL of distilled water, transferred into a separatory funnel, and extracted three times with hexane. At room temperature 5 mL of concentrated hydrochloric acid was added to the hexane solution, then stirred at room temperature for 30 minutes, the palladium compound was precipitated, filtered out through filter paper, and the filtrate was washed three times each with saturated saline water and distilled water, and dried with sodium sulfate. Sodium sulfate was filtered away, the solvent was evaporated away under reduced pressure, and the residue was purified through silica gel column chromatography (developing solvent, hexane/diisopropyl ether=20/1) to give 13.2 g (yield 100%) of 4-(4-isopropylphenyl)indene as a pale red oil.
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