Alternatived Products of [ 118949-61-4 ]
Product Details of [ 118949-61-4 ]
CAS No. : 118949-61-4
MDL No. : MFCD00191815
Formula :
C17 H23 N3 O2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : CSGQGLBCAHGJDR-HUUCEWRRSA-N
M.W : 301.38 g/mol
Pubchem ID : 688211
Synonyms :
Calculated chemistry 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 ]
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 ]
1
[ 2893-33-6 ]
[ 2026-48-4 ]
[ 118949-61-4 ]
Reference:
[1]Chemistry - A European Journal,2016,vol. 22,p. 6389 - 6396
[2]Synlett,2005,p. 2321 - 2324
[3]Journal of the American Chemical Society,2016,vol. 138,p. 4722 - 4725
[4]Tetrahedron Asymmetry,1999,vol. 10,p. 3803 - 3809
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 ]
Yield Reaction Conditions Operation 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).
4
[ 329038-94-0 ]
[ 118949-61-4 ]
Reference:
[1]Tetrahedron Letters,2004,vol. 45,p. 8987 - 8990
[2]Journal of Organic Chemistry,2001,vol. 66,p. 1057 - 1060
[3]Polymer,2015,vol. 59,p. 124 - 132
[4]New Journal of Chemistry,2015,vol. 39,p. 7734 - 7737
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 ]
8
[ 3739-94-4 ]
[ 118949-61-4 ]
Reference:
[1]Tetrahedron Letters,2004,vol. 45,p. 8987 - 8990
[2]Journal of Organic Chemistry,2001,vol. 66,p. 1057 - 1060
[3]Polymer,2015,vol. 59,p. 124 - 132
[4]New Journal of Chemistry,2015,vol. 39,p. 7734 - 7737
9
[ 499-83-2 ]
[ 118949-61-4 ]
Reference:
[1]Tetrahedron Letters,2004,vol. 45,p. 8987 - 8990
[2]Journal of Organic Chemistry,2001,vol. 66,p. 1057 - 1060
[3]Polymer,2015,vol. 59,p. 124 - 132
[4]New Journal of Chemistry,2015,vol. 39,p. 7734 - 7737
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 ]
13
[ 7647-01-0 ]
chlorobis(ethylene)rhodium(I) dimer
[ No CAS ]
[ 118949-61-4 ]
[RhCl3 (2,6-bis[4'-(S)-isopropyloxazolin-2'-yl]pyridine)]
[ No CAS ]
Reference:
[1]Organometallics,2005,vol. 24,p. 2224 - 2232
[2]Organometallics,2005,vol. 24,p. 2224 - 2232
[3]Organometallics,2005,vol. 24,p. 2224 - 2232
[4]Organometallics,2005,vol. 24,p. 2224 - 2232
[5]Organometallics,2005,vol. 24,p. 2224 - 2232
[6]Organometallics,2005,vol. 24,p. 2224 - 2232
14
[ 13869-38-0 ]
[ 2923-28-6 ]
[ 118949-61-4 ]
{Pt(2,6-bis((S)-4'-isopropyloxazolin-2'-yl)pyridine)Cl}CF3 SO3
[ No CAS ]
15
[ 13869-38-0 ]
[ 2923-28-6 ]
[ 118949-61-4 ]
{Pt(2,6-bis((S)-4'-isopropyloxazolin-2'-yl)pyridine)(acetonitrile)}(CF3 SO3 )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 ]
(C5 NH3 (C3 NOH3 (CH(CH3 )2))2)RuCl2 (CNC(CH3 )3)
[ No CAS ]
19
[ 52462-29-0 ]
[ 201230-82-2 ]
[ 118949-61-4 ]
(C5 NH3 (C3 NOH3 (CH(CH3 )2))2)RuCl2 (CO)
[ No CAS ]
20
dichloro(p-cymene)ruthenium(II) dimer
[ No CAS ]
[ 118949-61-4 ]
(C5 NH3 (C3 NOH3 (CH(CH3 )2))2)RuCl2 (CO)
[ No CAS ]
21
[ 74-85-1 ]
[Ru(CF3 SO3 )2(p-cymene)]2
[ No CAS ]
[ 118949-61-4 ]
Ru(CF3 SO3 )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 ]
C5 H3 N(C6 H10 NO)2Cu(OSO2 CF3 )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 ]
32
[ 14099-01-5 ]
[ 118949-61-4 ]
(2,6-bis[(4S)-isopropyloxazolin-2-yl]pyridine)chlorotricarbonylrhenium(I)
[ No CAS ]
33
[ 1148-79-4 ]
[ 52462-29-0 ]
[ 118949-61-4 ]
ruthenium[bis(4-isopropyloxazolinyl)pyridine-(pyridine-2,6-dicarboxylate)]
[ No CAS ]
34
[ 366-18-7 ]
[ 52490-96-7 ]
hexafluorophosphate anion
[ No CAS ]
[ 118949-61-4 ]
[Ru(2,6-bis[4(S)-isopropyl-2-oxazolin-2-yl]-pyridine)(2,2'-bipyridine)Cl]PF6
[ No CAS ]
35
[ 52490-96-7 ]
[ 118949-61-4 ]
trans-[Ru(2,6-bis[4(S)-isopropyl-2-oxazolin-2-yl]-pyridine)(pyridine)Cl2 ]
[ No CAS ]
36
[ 110-86-1 ]
[ 198902-97-5 ]
[ 118949-61-4 ]
(CH3 )2CHC3 NOH3 C5 NH3 C3 NOH3 CH(CH3 )2Ru(O2 CCH3 )2C5 NH5
[ No CAS ]
37
[ 223249-01-2 ]
[ 118949-61-4 ]
[Ru(2,6-bis((4S)-(-)-isopropyl-2-oxazolin-2-yl)pyridine)(dimethylfumarate)2]
[ No CAS ]
38
[ 10170-68-0 ]
[ 118949-61-4 ]
trichloro(2,6-bis((4S)-isopropyl-2-oxazolin-2-yl)pyridine)chromium(III)
[ No CAS ]
39
[ 7647-01-0 ]
chlorobis(ethylene)rhodium(I) dimer
[ No CAS ]
[ 10147-11-2 ]
[ 7732-18-5 ]
[ 118949-61-4 ]
[RhCl3 (2,6-bis[4'-(S)-isopropyloxazolin-2'-yl]pyridine)]
[ No CAS ]
trans-[RhCl2 (C(Me)CHPh)(2,6-bis[4'-(S)-isopropyloxazolin-2'-yl]pyridine)]*H2 O
[ No CAS ]
40
[ 7647-01-0 ]
chlorobis(ethylene)rhodium(I) dimer
[ No CAS ]
[ 7732-18-5 ]
[ 118949-61-4 ]
[ 536-74-3 ]
[RhCl3 (2,6-bis[4'-(S)-isopropyloxazolin-2'-yl]pyridine)]
[ No CAS ]
trans-[RhCl2 (CH2 CPh)(2,6-bis[4'-(S)-isopropyloxazolin-2'-yl]pyridine)]*H2 O
[ No CAS ]
41
chlorobis(ethylene)rhodium(I) dimer
[ No CAS ]
[ 7732-18-5 ]
[ 118949-61-4 ]
[ 333-27-7 ]
[Rh(μ-Cl)(Me)(2,6-bis[4'-(S)-isopropyloxazolin-2'-yl]pyridine)]2[OTf]2*2H2O
[ No CAS ]
42
[ 7647-01-0 ]
chlorobis(ethylene)rhodium(I) dimer
[ No CAS ]
[ 7732-18-5 ]
[ 118949-61-4 ]
[ 766-97-2 ]
[RhCl3 (2,6-bis[4'-(S)-isopropyloxazolin-2'-yl]pyridine)]
[ No CAS ]
trans-[RhCl2 (CH2 C(p-tolyl))(2,6-bis[4'-(S)-isopropyloxazolin-2'-yl]pyridine)]*H2 O
[ No CAS ]
43
chlorobis(ethylene)rhodium(I) dimer
[ No CAS ]
[ 75-09-2 ]
[ 118949-61-4 ]
[ 75-36-5 ]
cis-[RhCl2 (acetyl)(2,6-bis[4'-(S)-isopropyloxazolin-2'-yl]pyridine)]*CH2 Cl2
[ No CAS ]
44
chlorobis(ethylene)rhodium(I) dimer
[ No CAS ]
[ 75-09-2 ]
[ 118949-61-4 ]
[ 563-47-3 ]
cis-[RhCl2(η1-CH2C(Me)CH2)(2,6-bis[4'-(S)-isopropyloxazolin-2'-yl]pyridine)]*CH2Cl2
[ No CAS ]
45
chlorobis(ethylene)rhodium(I) dimer
[ No CAS ]
[ 75-09-2 ]
[ 118949-61-4 ]
[ 107-05-1 ]
cis-[RhCl2(η1-allyl)(2,6-bis[4'-(S)-isopropyloxazolin-2'-yl]pyridine)]*CH2Cl2
[ No CAS ]
46
[ 21087-29-6 ]
chlorobis(ethylene)rhodium(I) dimer
[ No CAS ]
[ 75-09-2 ]
[ 118949-61-4 ]
cis-[RhCl2(η1-PhCHCHCH2)(2,6-bis[4'-(S)-isopropyloxazolin-2'-yl]pyridine)]*0.5CH2Cl2
[ No CAS ]
47
chlorobis(ethylene)rhodium(I) dimer
[ No CAS ]
[ 75-09-2 ]
[ 98-88-4 ]
[ 118949-61-4 ]
cis-[RhCl2 (PhCO)(2,6-bis[4'-(S)-isopropyloxazolin-2'-yl]pyridine)]*CH2 Cl2
[ No CAS ]
48
tetrafluoroboric acid
[ No CAS ]
chlorobis(ethylene)rhodium(I) dimer
[ No CAS ]
[ 118949-61-4 ]
[ 922-67-8 ]
[RhCl(κ2-C,O-CHCHCOOMe)(2,6-bis[4'-(S)-isopropyloxazolin-2'-yl]pyridine)][BF4]
[ No CAS ]
49
tetrafluoroboric acid
[ No CAS ]
chlorobis(ethylene)rhodium(I) dimer
[ No CAS ]
[ 118949-61-4 ]
[ 762-42-5 ]
[RhCl(κ2-C,O-C(COOMe)CHCOOMe)(2,6-bis[4'-(S)-isopropyloxazolin-2'-yl]pyridine)][BF4]
[ No CAS ]
50
ytterbium(III) trifluoromethanesulfonate hydrate
[ No CAS ]
[ 118949-61-4 ]
bis(2,6-bis((S)-4-isopropyloxazolin-2-yl)pyridine)tris(trifluoromethansulfonato)ytterbium(III)
[ No CAS ]
51
[ 118949-61-4 ]
neodymium(III) trifluoromethanesufonate
[ No CAS ]
bis(2,6-bis((S)-4-isopropyloxazolin-2-yl)pyridine)tris(trifluoromethansulfonato)neodymium(III)
[ No CAS ]
52
sodium hexaflorophosphate
[ No CAS ]
chlorobis(cyclooctene)-iridium(I) dimer
[ No CAS ]
[ 74-85-1 ]
[ 118949-61-4 ]
[Ir(η2-C2H4)2(κ3-N,N,N-(S,S)-3,3'-(i-Pr)2-2,6-bis(oxazolin-2'-yl)pyridine)]PF6
[ No CAS ]
53
[ 10025-76-0 ]
[ 118949-61-4 ]
trichlorobis(2,6-bis((S)-4-isopropyloxazolin-2-yl)pyridine)europium(III)
[ No CAS ]
54
[ 52462-29-0 ]
[ 74-85-1 ]
[ 118949-61-4 ]
[RuCl2 (C2 H4 )(C5 H3 N(C6 H10 NO)2)]*H2 O
[ No CAS ]
55
[ 90591-13-2 ]
[ 74-85-1 ]
[ 118949-61-4 ]
[RuBr2 (C2 H4 )(C5 H3 N(C6 H10 NO)2)]
[ No CAS ]
56
chlorobis(cyclooctene)-iridium(I) dimer
[ No CAS ]
[ 74-85-1 ]
[ 118949-61-4 ]
[Ir(η2-C2H4)2(κ3-N,N,N-(S,S)-3,3'-(i-Pr)2-2,6-bis(oxazolin-2'-yl)pyridine)]Cl
[ No CAS ]
57
[ 10361-91-8 ]
[ 118949-61-4 ]
trichlorobis(2,6-bis((S)-4-isopropyloxazolin-2-yl)pyridine)ytterbium(III)
[ No CAS ]
58
[ 118949-61-4 ]
lanthanum(lll) triflate
[ No CAS ]
bis(2,6-bis((S)-4-isopropyloxazolin-2-yl)pyridine)tris(trifluoromethansulfonato)lanthanum(III)
[ No CAS ]