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[ CAS No. 118949-61-4 ]

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Chemical Structure| 118949-61-4
Chemical Structure| 118949-61-4
Structure of 118949-61-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 118949-61-4 ]

CAS No. :118949-61-4 MDL No. :MFCD00191815
Formula : C17H23N3O2 Boiling Point : 457.1°C at 760 mmHg
Linear Structure Formula :- InChI Key :N/A
M.W :301.38 g/mol Pubchem ID :688211
Synonyms :

Calculated chemistry of of [ 118949-61-4 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.59
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 94.2
TPSA : 56.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.65
Log Po/w (XLOGP3) : 3.32
Log Po/w (WLOGP) : 1.92
Log Po/w (MLOGP) : 2.45
Log Po/w (SILICOS-IT) : 4.55
Consensus Log Po/w : 3.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.74
Solubility : 0.0551 mg/ml ; 0.000183 mol/l
Class : Soluble
Log S (Ali) : -4.17
Solubility : 0.0202 mg/ml ; 0.000067 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.41
Solubility : 0.0118 mg/ml ; 0.0000393 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 4.29

Safety of [ 118949-61-4 ]

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 [ 118949-61-4 ]

* 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.

  • Downstream synthetic route of [ 118949-61-4 ]

[ 118949-61-4 ] Synthesis Path-Downstream   1~31

  • 2
  • [ 2893-33-6 ]
  • [ 2026-48-4 ]
  • [ 118949-61-4 ]
  • (S)-2-cyano-6-[4,5-dihydro-4-(1-methylethyl)oxazol-2-yl]pyridine [ No CAS ]
  • 3
  • [ 329038-95-1 ]
  • [ 118949-61-4 ]
YieldReaction ConditionsOperation in experiment
1.22 g With sodium hydroxide; In methanol; water; at 20℃; for 72h;Inert atmosphere; Schlenk technique; General procedure: Pyridine-2,6-dicarboxylic acid (1.68 g, 10 mmol) was treated with SOCl2 (15 mL) at reflux temperature under a nitrogen atmosphere. Excess SOCl2 was then removed under reduced pressure to give the acid chloride as a white solid (ca. 100 %). A solution of crude 2,6-pyridine carbonyl dichloride in chloroform was slowly added to a solution of (S)-2-Amino-1-propanol (1.65 g, 22 mmol) and triethylamine (8.4 mL, 60 mmol) in chloroform (40 mL) at 0C. After stirring for 24 h at room temperature, SOCl2 (7.4 mL, 0.50 mol) was added. The mixture was heated to reflux for 2 h and then poured into ice water. The organic layer was washed with brine (3×20 mL) and aqueous K2CO3 (0.1 M, 30 mL) and then dried over anhydrous magnesium sulfate. After evaporating the solvent, the crude product was purified by silica gel column chromatography (eluent: dichloromethane/ether=3/2) to give a white solid. The solid was treated with a solution of NaOH (2.4 g) in H2O/ MeOH (1/2) at room temperature for 3 days. The mixture was extracted with CH2Cl2 (3×100 mL), and the organic layer was dried over sodium sulfate. After evaporating the solvent, the crude product was purified by recrystallization in hexane/ethyl acetate to give 3b as white solid (1.72 g, 70% yield).
  • 5
  • (S,S)-2,6-bis(4-isopropyloxazolidin-2-yl)pyridine [ No CAS ]
  • [ 118949-61-4 ]
  • 6
  • [ 5431-44-7 ]
  • [ 118949-61-4 ]
  • 7
  • [ 2026-48-4 ]
  • [ 118949-61-4 ]
  • 10
  • silver hexafluoroantimonate [ No CAS ]
  • [ 118949-61-4 ]
  • copper dichloride [ No CAS ]
  • <Cu((S,S)-i-Pr-pybox)>(SbF6)2 [ No CAS ]
  • 11
  • dichloro(p-cymene)ruthenium(II) dimer [ No CAS ]
  • [ 118949-61-4 ]
  • [ 107-02-8 ]
  • (i-Pr-Pybox)RuCl2(acrolein) [ No CAS ]
  • 12
  • rhodium(III) chloride trihydrate [ No CAS ]
  • [ 118949-61-4 ]
  • [RhCl3(2,6-bis[4'-(S)-isopropyloxazolin-2'-yl]pyridine)] [ No CAS ]
  • 14
  • [ 13869-38-0 ]
  • [ 2923-28-6 ]
  • [ 118949-61-4 ]
  • {Pt(2,6-bis((S)-4'-isopropyloxazolin-2'-yl)pyridine)Cl}CF3SO3 [ No CAS ]
  • 15
  • [ 13869-38-0 ]
  • [ 2923-28-6 ]
  • [ 118949-61-4 ]
  • {Pt(2,6-bis((S)-4'-isopropyloxazolin-2'-yl)pyridine)(acetonitrile)}(CF3SO3)2 [ No CAS ]
  • 16
  • [ 21797-13-7 ]
  • [ 118949-61-4 ]
  • {Pd(2,6-bis((S)-4'-isopropyloxazolin-2'-yl)pyridine)(acetonitrile)}(BF4)2 [ No CAS ]
  • 17
  • dichloro(p-cymene)ruthenium(II) dimer [ No CAS ]
  • [ 74-85-1 ]
  • [ 118949-61-4 ]
  • trans-[RuCl2(η(2)-H2C=CH2)(κ(3)-N,N,N-2,6-bis[4'-(S)-isopropyloxazolin-2'-yl]pyridine)] [ No CAS ]
  • 18
  • dichloro(p-cymene)ruthenium(II) dimer [ No CAS ]
  • [ 119072-55-8 ]
  • [ 118949-61-4 ]
  • (C5NH3(C3NOH3(CH(CH3)2))2)RuCl2(CNC(CH3)3) [ No CAS ]
  • 19
  • [ 52462-29-0 ]
  • [ 201230-82-2 ]
  • [ 118949-61-4 ]
  • (C5NH3(C3NOH3(CH(CH3)2))2)RuCl2(CO) [ No CAS ]
  • 20
  • dichloro(p-cymene)ruthenium(II) dimer [ No CAS ]
  • [ 118949-61-4 ]
  • (C5NH3(C3NOH3(CH(CH3)2))2)RuCl2(CO) [ No CAS ]
  • 21
  • [ 74-85-1 ]
  • [Ru(CF3SO3)2(p-cymene)]2 [ No CAS ]
  • [ 118949-61-4 ]
  • Ru(CF3SO3)2(ethylene)(pybox) [ No CAS ]
  • 22
  • diiodo(p-cymene)ruthenium(II) dimer [ No CAS ]
  • [ 74-85-1 ]
  • [ 118949-61-4 ]
  • RuI2(ethylene)(pybox) [ No CAS ]
  • 23
  • [ 34946-82-2 ]
  • [ 118949-61-4 ]
  • C5H3N(C6H10NO)2Cu(OSO2CF3)2 [ No CAS ]
  • 24
  • [ 118949-61-4 ]
  • iron(II) chloride [ No CAS ]
  • FeCl2(pybox) [ No CAS ]
  • 25
  • chlorobis(ethylene)rhodium(I) dimer [ No CAS ]
  • [ 624-65-7 ]
  • [ 118949-61-4 ]
  • [Rh(CH=C=CH2)Cl2(κ3-N,N,N-2,6-bis[4'(S)-isopropyloxazolin-2'-yl]pyridine)] [ No CAS ]
  • 26
  • sodium hexaflorophosphate [ No CAS ]
  • chlorobis(ethylene)rhodium(I) dimer [ No CAS ]
  • [ 201230-82-2 ]
  • [ 118949-61-4 ]
  • [(2,6-bis[κ3-N,N,N-(4'S)-4'-isopropyloxazolin-2'-yl]pyridine)carbonylrhodium(I)] hexafluorophosphate [ No CAS ]
  • 27
  • copper(I) trifluoromethane sulfonate [ No CAS ]
  • [ 118949-61-4 ]
  • bis((2,6-bis[(4S)-4-i-propyl-1,3-oxazoline-2-yl]pyridyl)copper(I)) trifluoromethane sulfonate [ No CAS ]
  • 28
  • [ 65337-26-0 ]
  • [ 118949-61-4 ]
  • (2,6-bis[(4S)-isopropyloxazolin-2-yl]pyridine)tetracarbonylmolybdenum(0) [ No CAS ]
  • 29
  • [ 14515-95-8 ]
  • [ 118949-61-4 ]
  • (2,6-bis[(4S)-isopropyloxazolin-2-yl]pyridine)tetracarbonyltungsten(0) [ No CAS ]
  • 30
  • [ 14220-21-4 ]
  • [ 118949-61-4 ]
  • (2,6-bis[(4S)-isopropyloxazolin-2-yl]pyridine)bromotricarbonylrhenium(I) [ No CAS ]
  • 31
  • [ 13821-00-6 ]
  • [ 118949-61-4 ]
  • (2,6-bis[(4S)-isopropyloxazolin-2-yl]pyridine)iodotricarbonylrhenium(I) [ No CAS ]
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