[ CAS No. 122194-07-4 ] {[proInfo.proName]}

Name: 122194-07-4|Dimethyl n,n-diisopropylphosphoramidite|97%
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Quality Control of [ 122194-07-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 122194-07-4 ]

SDS Specification

Alternatived Products of [ 122194-07-4 ]

Product Details of [ 122194-07-4 ]

CAS No. :	122194-07-4	MDL No. :	MFCD00153505
Formula :	C₈H₂₀NO₂P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KXUMNSXPAYCKPR-UHFFFAOYSA-N
M.W :	193.22	Pubchem ID :	5171659
Synonyms :

Calculated chemistry of [ 122194-07-4 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.61
TPSA :	35.29 Å²

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) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	1.03
Consensus Log Po/w :	1.93

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	2.55 mg/ml ; 0.0132 mol/l
Class :	Very soluble
Log S (Ali) :	-2.22
Solubility :	1.16 mg/ml ; 0.00599 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.23
Solubility :	11.3 mg/ml ; 0.0586 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.42

Safety of [ 122194-07-4 ]

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 [ 122194-07-4 ]

* 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.

Upstream synthesis route of [ 122194-07-4 ]
Downstream synthetic route of [ 122194-07-4 ]

[ 122194-07-4 ] Synthesis Path-Upstream 1~6

1
[ 67-56-1 ]
[ 921-26-6 ]
[ 122194-07-4 ]

Yield	Reaction Conditions	Operation in experiment
42%	With triethylamine In tetrahydrofuran for 0.333333 h; Inert atmosphere; Cooling with ice	Synthesis of 3-9, the resulting yellow solution was spin evaporated directly added triethylamine 47mL (325mmol, 32.9g), 250mL of tetrahydrofuran and stirred to give a yellow suspension. In the dropping funnel was added anhydrous methanol 13mL (322mmol, 10.3g), nitrogen ice-salt bath was added dropwise methanol within 20min, 150mL of tetrahydrofuran wash dropping funnel. After dropping to give a white suspension. The ice bath was removed, stirred for 2h, allowed to stand for a few minutes, filtered off with suction to obtain yellow liquid with a pale pink solid. Wash a small amount of tetrahydrofuran solid. Tetrahydrofuran was removed by rotary evaporation. 5percent sodium bicarbonate was poured into 10mL, 20mL and extracted three times with dichloromethane and the combined organic phase, methylene chloride was removed by rotary evaporation, distillation under reduced pressure pumps, taking 78 stable fraction. To give a colorless liquid and a white solid within a condenser tube, identified as the same substance, the collection can be combined, yield 16.68 g, 42percent yield.

Reference： [1] Journal of the Chemical Society. Perkin Transactions 2, 1998, # 7, p. 1621 - 1628
[2] Patent: CN102977145, 2017, B, . Location in patent: Paragraph 0184; 0185

2
[ 124-41-4 ]
[ 86030-43-5 ]
[ 122194-07-4 ]

Reference： [1] Journal of Labelled Compounds and Radiopharmaceuticals, 1994, vol. 34, # 1, p. 73 - 78

3
[ 67-56-1 ]
[ 56183-63-2 ]
[ 122194-07-4 ]

Reference： [1] Journal of Organic Chemistry, 2000, vol. 65, # 19, p. 6167 - 6172

4
[ 67-56-1 ]
[ 92611-10-4 ]
[ 122194-07-4 ]

Reference： [1] Journal of the American Chemical Society, 1986, vol. 108, # 8, p. 2040 - 2048

5
[ 108-18-9 ]
[ 122194-07-4 ]

Reference： [1] Patent: CN102977145, 2017, B,

6
[ 67-56-1 ]
[ 96163-52-9 ]
[ 122194-07-4 ]

Reference： [1] Tetrahedron Letters, 1990, vol. 31, # 44, p. 6363 - 6366

[ 122194-07-4 ] Synthesis Path-Downstream 1~85

1
[ 67-56-1 ]
[ 96163-52-9 ]
[ 122194-07-4 ]

Reference： [1]Tetrahedron Letters,1990,vol. 31,p. 6363 - 6366

2
[ 67-56-1 ]
[ 92611-10-4 ]
[ 122194-07-4 ]

Reference： [1]Journal of the American Chemical Society,1986,vol. 108,p. 2040 - 2048

3
[ 3120-74-9 ]
[ 122194-07-4 ]
[ 108-18-9 ]
[ 154469-89-3 ]

Reference： [1]Journal of labelled compounds and radiopharmaceuticals,1994,vol. 34,p. 73 - 78

4
[ 124-41-4 ]
[ 86030-43-5 ]
[ 122194-07-4 ]

Reference： [1]Journal of labelled compounds and radiopharmaceuticals,1994,vol. 34,p. 73 - 78

5
[ 21090-30-2 ]
[ 122194-07-4 ]
[ 116864-28-9 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1994,p. 2123 - 2130

6
[ 122194-07-4 ]
[ 85231-45-4 ]
4-Oxo-pentanoic acid (2R,3S,5R)-5-(6-benzoylamino-purin-9-yl)-2-(dimethoxy-phosphanyloxymethyl)-tetrahydro-furan-3-yl ester [ No CAS ]

Reference： [1]Tetrahedron,1994,vol. 50,p. 10225 - 10234

7
[ 122194-07-4 ]
[ 868-85-9 ]

Reference： [1]Tetrahedron Letters,1990,vol. 31,p. 6363 - 6366

8
[ 122194-07-4 ]
[ 51549-40-7 ]
[ 146578-13-4 ]

Reference： [1]Tetrahedron Letters,1992,vol. 33,p. 7319 - 7323

9
[ 122194-07-4 ]
[ 5983-14-2 ]
[ 122194-08-5 ]

Reference： [1]Tetrahedron,1994,vol. 50,p. 10225 - 10234

10
[ 22147-29-1 ]
[ 122194-07-4 ]
glyceryl dimethyl phosphite [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1996,vol. 61,p. 14 - 15

11
[ 122194-07-4 ]
[ 87418-87-9 ]
2',3'-di-O-tert-butyldimethylsilyluridin-5'-yl dimethyl phosphite [ No CAS ]

Reference： [1]Tetrahedron,1996,vol. 52,p. 1027 - 1034

12
[ 81246-80-2 ]
[ 122194-07-4 ]
Phosphorous acid (2R,3R,4R,5R)-2-[bis-(4-methoxy-phenyl)-phenyl-methoxymethyl]-4-(tert-butyl-dimethyl-silanyloxy)-5-(2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-tetrahydro-furan-3-yl ester dimethyl ester [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1996,vol. 61,p. 6273 - 6281

13
[ 122194-07-4 ]
[ 118849-17-5 ]
Phosphorous acid (2R,3S,4R,5R)-2-[bis-(4-methoxy-phenyl)-phenyl-methoxymethyl]-5-(2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-4-(2,2,2-trifluoro-acetylamino)-tetrahydro-furan-3-yl ester dimethyl ester [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1996,vol. 61,p. 6273 - 6281

14
[ 288-94-8 ]
[ 122194-07-4 ]
[ 108-18-9 ]
dimethyl tetrazolylphosphite [ No CAS ]

Reference： [1]Journal of the Chemical Society. Perkin Transactions 2 (2001),1998,p. 1621 - 1628

15
[ 67-56-1 ]
[ 921-26-6 ]
[ 122194-07-4 ]

Yield	Reaction Conditions	Operation in experiment
42%	With triethylamine; In tetrahydrofuran; for 0.333333h;Inert atmosphere; Cooling with ice;	Synthesis of 3-9, the resulting yellow solution was spin evaporated directly added triethylamine 47mL (325mmol, 32.9g), 250mL of tetrahydrofuran and stirred to give a yellow suspension. In the dropping funnel was added anhydrous methanol 13mL (322mmol, 10.3g), nitrogen ice-salt bath was added dropwise methanol within 20min, 150mL of tetrahydrofuran wash dropping funnel. After dropping to give a white suspension. The ice bath was removed, stirred for 2h, allowed to stand for a few minutes, filtered off with suction to obtain yellow liquid with a pale pink solid. Wash a small amount of tetrahydrofuran solid. Tetrahydrofuran was removed by rotary evaporation. 5% sodium bicarbonate was poured into 10mL, 20mL and extracted three times with dichloromethane and the combined organic phase, methylene chloride was removed by rotary evaporation, distillation under reduced pressure pumps, taking 78 stable fraction. To give a colorless liquid and a white solid within a condenser tube, identified as the same substance, the collection can be combined, yield 16.68 g, 42% yield.

Reference： [1]Journal of the Chemical Society. Perkin Transactions 2 (2001),1998,p. 1621 - 1628
[2]Patent: CN102977145,2017,B .Location in patent: Paragraph 0184; 0185

16
[ 67-56-1 ]
[ 56183-63-2 ]
[ 122194-07-4 ]

Reference： [1]Journal of Organic Chemistry,2000,vol. 65,p. 6167 - 6172

17
[ 89619-03-4 ]
[ 122194-07-4 ]
[ 302808-96-4 ]

Reference： [1]Journal of Organic Chemistry,2000,vol. 65,p. 6167 - 6172

18
[ 122194-07-4 ]
[ 2592-95-2 ]
phosphorous acid benzotriazol-1-yl ester dimethyl ester [ No CAS ]

Reference： [1]Tetrahedron Letters,2004,vol. 45,p. 979 - 982

19
[ 122194-07-4 ]
[ 26198-21-0 ]
phosphorous acid dimethyl ester 6-trifluoromethyl-benzotriazol-1-yl ester [ No CAS ]

Reference： [1]Tetrahedron Letters,2004,vol. 45,p. 979 - 982

20
[ 288-94-8 ]
[ 122194-07-4 ]
[ 688341-33-5 ]
methyl 4-deoxy-2,6-di-O-benzyl-3-keto-α-D-galactopyranoside [ No CAS ]
Phosphorous acid (4S,5R,6S)-5-benzyloxy-2-benzyloxymethyl-6-methoxy-2-tetrazol-1-yl-tetrahydro-pyran-4-yl ester dimethyl ester [ No CAS ]
C₃₀H₄₈N₄O₉P₂ [ No CAS ]

Reference： [1]Organic Letters,2004,vol. 6,p. 1365 - 1368

21
[ 122194-07-4 ]
[ 2592-95-2 ]
phosphoric acid benzotriazol-1-yl ester dimethyl ester [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2004,vol. 126,p. 10884 - 10896

22
[ 122194-07-4 ]
[ 657357-51-2 ]
[ 868367-88-8 ]

Reference： [1]Journal of Organic Chemistry,2005,vol. 70,p. 8122 - 8129

23
[ 122194-07-4 ]
[ 657357-49-8 ]
[ 868367-89-9 ]

Reference： [1]Journal of Organic Chemistry,2005,vol. 70,p. 8122 - 8129

24
[ 922712-28-5 ]
[ 122194-07-4 ]
[ 922712-30-9 ]

Reference： [1]Journal of the American Chemical Society,2006,vol. 128,p. 16464 - 16465

25
[ 922712-50-3 ]
[ 122194-07-4 ]
[ 922712-36-5 ]

Reference： [1]Journal of the American Chemical Society,2006,vol. 128,p. 16464 - 16465

26
[ 122194-07-4 ]
[ 343925-61-1 ]
acetic acid 3-acetoxy-2-acetoxymethyl-5-acetylamino-6-(dimethoxy-thiophosphoryl)-tetrahydro-pyran-4-yl ester [ No CAS ]
acetic acid 3-acetoxy-2-acetoxymethyl-5-acetylamino-6-(dimethoxy-phosphorylsulfanyl)-tetrahydro-pyran-4-yl ester [ No CAS ]

Reference： [1]Tetrahedron Letters,2007,vol. 48,p. 1945 - 1949

27
C₂₃H₃₃N₅O₈Si [ No CAS ]
[ 122194-07-4 ]
C₂₅H₃₈N₅O₁₀SiP [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2007,vol. 129,p. 7010 - 7011

28
[ 108-18-9 ]
(+-)-chloroacetic acid-<<β-(2,4-dimethyl-phenoxy)-isopropyl>-methyl-amide> [ No CAS ]
[ 122194-07-4 ]

Reference： [1]Journal of the Chemical Society. Perkin Transactions 2 (2001),1998,p. 1621 - 1628

29
[ 4132-28-9 ]
[ 122194-07-4 ]
[ 148171-71-5 ]

Yield	Reaction Conditions	Operation in experiment
	With 4,5-dichloroimidazole; In dichloromethane; at 20℃; for 1.75h;	A mixture of 2, 3,4, 6-tetra-D-benzyl-D-mannose (Koto et al., 1976) (940 mg, 1.74 mmol), dimethoxy-N, N-diisopropylphosphoromidate (437 mg, 2.27 mmol) and 4,5-dichloroimidazole (355 mg, 2.61 mmol) in dry dichloromethane (25 mL), under nitrogen, was stirred at room temperature for 105 min. The mixture was poured into water (100 mL) and extracted with dichloromethane. The organic layer was washed with water, dried over magnesium sulfate and the solvent was removed. The residue consisting mainly of phosphite 10 was used without further purification.

Reference： [1]Patent: WO2005/49631,2005,A1 .Location in patent: Page/Page column 30

30
[ 122194-07-4 ]
[ 164221-12-9 ]
[ 1192949-29-3 ]