[ CAS No. 118949-61-4 ]

Name: 118949-61-4|2,6-Bis((S)-4-isopropyl-4,5-dihydrooxazol-2-yl)pyridine|98% 99%ee
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Quality Control of [ 118949-61-4 ]

COA NMR CNMR HPLC LC-MS

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Alternatived Products of [ 118949-61-4 ]

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 Å²

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

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 ]

Reference： [1]Chemistry - A European Journal,2016,vol. 22,p. 6389 - 6396
[2]Tetrahedron Asymmetry,1999,vol. 10,p. 3803 - 3809
[3]Synlett,2005,p. 2321 - 2324

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).

Reference： [1]Journal of Organic Chemistry,2001,vol. 66,p. 1057 - 1060
[2]Polymer,2015,vol. 59,p. 124 - 132
[3]New Journal of Chemistry,2015,vol. 39,p. 7734 - 7737

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 ]

Reference： [1]Synthesis,2006,p. 2996 - 3002

6
[ 5431-44-7 ]
[ 118949-61-4 ]

Reference： [1]Synthesis,2006,p. 2996 - 3002

7
[ 2026-48-4 ]
[ 118949-61-4 ]

Reference： [1]Synthesis,2006,p. 2996 - 3002

8
[ 3739-94-4 ]
[ 118949-61-4 ]

9
[ 499-83-2 ]
[ 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 ]

Reference： [1]Journal of the American Chemical Society,1999,vol. 121,p. 686 - 699

11
dichloro(p-cymene)ruthenium(II) dimer [ No CAS ]
[ 118949-61-4 ]
[ 107-02-8 ]
(i-Pr-Pybox)RuCl₂(acrolein) [ No CAS ]

Reference： [1]Organometallics,1998,vol. 17,p. 1251 - 1253

12
rhodium(III) chloride trihydrate [ No CAS ]
[ 118949-61-4 ]
[RhCl₃(2,6-bis[4'-(S)-isopropyloxazolin-2'-yl]pyridine)] [ No CAS ]

Reference： [1]Organometallics,1991,vol. 10,p. 500 - 508

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}CF₃SO₃ [ No CAS ]

Reference： [1]Helvetica Chimica Acta,1993,vol. 76,p. 2239 - 2249

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 ]

Reference： [1]Helvetica Chimica Acta,1993,vol. 76,p. 2239 - 2249

16
[ 21797-13-7 ]
[ 118949-61-4 ]
{Pd(2,6-bis((S)-4'-isopropyloxazolin-2'-yl)pyridine)(acetonitrile)}(BF₄)2 [ No CAS ]

Reference： [1]Helvetica Chimica Acta,1993,vol. 76,p. 2239 - 2249

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 ]

Reference： [1]Journal of the American Chemical Society,1994,vol. 116,p. 2223 - 2224

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 ]

Reference： [1]Journal of the American Chemical Society,1994,vol. 116,p. 2223 - 2224

19
[ 52462-29-0 ]
[ 201230-82-2 ]
[ 118949-61-4 ]
(C₅NH₃(C₃NOH₃(CH(CH₃)2))2)RuCl₂(CO) [ No CAS ]

Reference： [1]Bulletin of the Chemical Society of Japan,1995,vol. 68,p. 1247 - 1262

20
dichloro(p-cymene)ruthenium(II) dimer [ No CAS ]
[ 118949-61-4 ]
(C₅NH₃(C₃NOH₃(CH(CH₃)2))2)RuCl₂(CO) [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1994,vol. 116,p. 2223 - 2224

21
[ 74-85-1 ]
[Ru(CF₃SO₃)2(p-cymene)]2 [ No CAS ]
[ 118949-61-4 ]
Ru(CF₃SO₃)2(ethylene)(pybox) [ No CAS ]

Reference： [1]Bulletin of the Chemical Society of Japan,2000,vol. 73,p. 599 - 605

22
diiodo(p-cymene)ruthenium(II) dimer [ No CAS ]
[ 74-85-1 ]
[ 118949-61-4 ]
RuI₂(ethylene)(pybox) [ No CAS ]

Reference： [1]Bulletin of the Chemical Society of Japan,1995,vol. 68,p. 1247 - 1262
[2]Bulletin of the Chemical Society of Japan,2000,vol. 73,p. 599 - 605

23
[ 34946-82-2 ]
[ 118949-61-4 ]
C₅H₃N(C₆H₁₀NO)2Cu(OSO₂CF₃)2 [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1999,vol. 121,p. 7582 - 7594

24
[ 118949-61-4 ]
iron(II) chloride [ No CAS ]
FeCl₂(pybox) [ No CAS ]

Reference： [1]Bulletin of the Chemical Society of Japan,2000,vol. 73,p. 599 - 605

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 ]

Reference： [1]Inorganic Chemistry,2002,vol. 41,p. 4999 - 5001

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 ]

Reference： [1]Inorganic Chemistry,2002,vol. 41,p. 4999 - 5001
[2]European Journal of Inorganic Chemistry,2006,p. 599 - 608

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 ]

Reference： [1]Journal of the Chemical Society, Dalton Transactions,2002,p. 2517 - 2521

28
[ 65337-26-0 ]
[ 118949-61-4 ]
(2,6-bis[(4S)-isopropyloxazolin-2-yl]pyridine)tetracarbonylmolybdenum⁽⁰⁾ [ No CAS ]

Reference： [1]Journal of the Chemical Society, Dalton Transactions,1998,p. 2169 - 2176

29
[ 14515-95-8 ]
[ 118949-61-4 ]
(2,6-bis[(4S)-isopropyloxazolin-2-yl]pyridine)tetracarbonyltungsten⁽⁰⁾ [ No CAS ]

Reference： [1]Journal of the Chemical Society, Dalton Transactions,1998,p. 2169 - 2176

30
[ 14220-21-4 ]
[ 118949-61-4 ]
(2,6-bis[(4S)-isopropyloxazolin-2-yl]pyridine)bromotricarbonylrhenium(I) [ No CAS ]

Reference： [1]Journal of the Chemical Society, Dalton Transactions,1998,p. 2169 - 2176

31
[ 13821-00-6 ]
[ 118949-61-4 ]
(2,6-bis[(4S)-isopropyloxazolin-2-yl]pyridine)iodotricarbonylrhenium(I) [ No CAS ]

Reference： [1]Journal of the Chemical Society, Dalton Transactions,1998,p. 2169 - 2176

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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 118949-61-4 ]

Quality Control of [ 118949-61-4 ]

Related Doc. of [ 118949-61-4 ]

Product Details of [ 118949-61-4 ]

Calculated chemistry of of [ 118949-61-4 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 118949-61-4 ]

Application In Synthesis of [ 118949-61-4 ]

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

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry