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[ CAS No. 158984-83-9 ] {[proInfo.proName]}

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Chemical Structure| 158984-83-9
Chemical Structure| 158984-83-9
Structure of 158984-83-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 158984-83-9 ]

CAS No. :158984-83-9 MDL No. :MFCD08275034
Formula : C14H19NO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :IVHHZZKGSYGTKZ-UHFFFAOYSA-N
M.W : 249.31 Pubchem ID :10060623
Synonyms :

Calculated chemistry of [ 158984-83-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 73.65
TPSA : 49.77 ?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) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.68
Log Po/w (XLOGP3) : 2.28
Log Po/w (WLOGP) : 2.15
Log Po/w (MLOGP) : 1.94
Log Po/w (SILICOS-IT) : 1.95
Consensus Log Po/w : 2.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.87
Solubility : 0.336 mg/ml ; 0.00135 mol/l
Class : Soluble
Log S (Ali) : -2.96
Solubility : 0.272 mg/ml ; 0.00109 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.89
Solubility : 0.318 mg/ml ; 0.00128 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.21

Safety of [ 158984-83-9 ]

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

Application In Synthesis of [ 158984-83-9 ]

* 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 [ 158984-83-9 ]

[ 158984-83-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 76350-90-8 ]
  • [ 158984-83-9 ]
  • tert-butyl 6-((2-methyl-[1,1'-biphenyl]-3-yl)methoxy)-3,4-dihydroisoquinoline-2(1H)-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 0 - 20℃; A solution of diisopropyl azodicarboxylate (0.503 mL, 2.59 mmol) in THF (11.800 mL) was added dropwise to a cooled (0 C) solution of tert-butyl 6-hydroxy-3,4- dihydroisoquinoline-2(lH)-carboxylate (586 mg, 2.351 mmol), triphenylphosphine (678 mg, 2.59 mmol) and (2-methyl-[l, -biphenyl]-3-yl)methanol (513 mg, 2.59 mmol) in dry THF (11.800 mL). The resulting yellow solution was allowed to slowly warm to room temperature and stirred overnight. Excess solvent was removed and the residue purified via chromatography with 0-35% ethyl acetate in hexane on a silica gel column. 1H NMR (400MHz, CHLOROFORM-d) delta 7.48-7.42 (m, 3H), 7.41-7.33 (m, 3H), 7.30-7.26 (m, 2H), 7.07 (d, J=8.3 Hz, IH), 6.90 (dd, J=8.3, 2.7 Hz, IH), 6.83 (d, J=2.4 Hz, IH), 5.09 (s, 2H), 4.55 (s, 2H), 3.66 (t, J=5.6 Hz, 2H), 2.85 (t, J=5.7 Hz, 2H), 2.69 (br. s., 2H), 2.27 (s, 3H), 1.52 (s, 9H).
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