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[ CAS No. 491-34-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 491-34-9
Chemical Structure| 491-34-9
Structure of 491-34-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 491-34-9 ]

CAS No. :491-34-9 MDL No. :MFCD00130001
Formula : C10H13N Boiling Point : -
Linear Structure Formula :- InChI Key :YVBSECQAHGIWNF-UHFFFAOYSA-N
M.W : 147.22 Pubchem ID :68109
Synonyms :

Calculated chemistry of [ 491-34-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.24
TPSA : 3.24 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 2.44
Log Po/w (WLOGP) : 1.69
Log Po/w (MLOGP) : 2.37
Log Po/w (SILICOS-IT) : 2.36
Consensus Log Po/w : 2.18

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.69
Solubility : 0.298 mg/ml ; 0.00202 mol/l
Class : Soluble
Log S (Ali) : -2.15
Solubility : 1.04 mg/ml ; 0.00706 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.93
Solubility : 0.173 mg/ml ; 0.00118 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 491-34-9 ]

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 [ 491-34-9 ]

* 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.

  • Upstream synthesis route of [ 491-34-9 ]
  • Downstream synthetic route of [ 491-34-9 ]

[ 491-34-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 31121-11-6 ]
  • [ 100-61-8 ]
  • [ 491-34-9 ]
  • [ 479-59-4 ]
  • [ 62-53-3 ]
YieldReaction ConditionsOperation in experiment
12% With IrCl3·3H3O; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl In 1,3,5-trimethyl-benzene at 165℃; for 18 h; Eq. 2 : To a vial was added 8 (1.0 mmol, 151.3 mg), 3a (1.0 mmol, 107.3 mg), IrCl3·3H3O(5.0 molpercent, 17.6 mg), rac-BINAP (7.5 molpercent, 46.7 mg) under air. To the vial was addedmesitylene (1.0 mL) and stirred at 165 °C for 18 h. After the reaction, the resulting residue waspurified by flash column chromatography on SiO2 (tBuOMe:Hexane=1:15) to yield 5a and 3a asa mixture and 4a (19.7 mg) in 21percent yield. Then PTLC (Wako Silicagel 70 PF254 Plate-Wako,tBuOMe:Hexane=1:15) was used for purification to give 5a (20.3 mg) in 12percent yield (based onstarting material) and 3a (76.8 mg) in 52percent yield, respectively.
Reference: [1] Synlett, 2018, vol. 29, # 18, p. 2385 - 2389
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