[ CAS No. 54-42-2 ] {[proInfo.proName]}

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2D 3D

Structure of 54-42-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 54-42-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 54-42-2 ]

SDS Specification

Alternatived Products of [ 54-42-2 ]

Product Details of [ 54-42-2 ]

CAS No. :	54-42-2	MDL No. :	MFCD00134656
Formula :	C₉H₁₁IN₂O₅	Boiling Point :	-
Linear Structure Formula :	C₂HI(CO)₂NHNC₄H₅O(OH)CH₂OH	InChI Key :	XQFRJNBWHJMXHO-RRKCRQDMSA-N
M.W :	354.10	Pubchem ID :	5905
Synonyms :	5-Iodo-2′-deoxyuridine;5-IUdR;Idoxuridin;5-Iododeoxyuridine;54-42-2;5-Iodo-2'-deoxyuridine;SKF 14287;NSC 39661;IdUrd	Chemical Name :	1-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-iodopyrimidine-2,4(1H,3H)-dione

Calculated chemistry of [ 54-42-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	65.82
TPSA :	104.55 ?2

Pharmacokinetics

GI absorption :	High
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) :	-9.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	-0.96
Log Po/w (WLOGP) :	-1.54
Log Po/w (MLOGP) :	-0.99
Log Po/w (SILICOS-IT) :	0.47
Consensus Log Po/w :	-0.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	9.76 mg/ml ; 0.0276 mol/l
Class :	Very soluble
Log S (Ali) :	-0.75
Solubility :	62.9 mg/ml ; 0.178 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.96
Solubility :	38.6 mg/ml ; 0.109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.73

Safety of [ 54-42-2 ]

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 [ 54-42-2 ]

* 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 [ 54-42-2 ]
Downstream synthetic route of [ 54-42-2 ]

[ 54-42-2 ] Synthesis Path-Upstream 1~1

1
[ 193631-86-6 ]
[ 54-42-2 ]
[ 37972-24-0 ]

Reference： [1] Patent: US5645985, 1997, A,

[ 54-42-2 ] Synthesis Path-Downstream 1~4

1
[ 39604-97-2 ]
[ 54-42-2 ]
1-((2R,4S,5R)-4-Hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-(4-propoxy-phenylethynyl)-1H-pyrimidine-2,4-dione [ No CAS ]

Reference： [1]Nucleosides, nucleotides and nucleic acids,2001,vol. 20,p. 1063 - 1066

2
[ 16433-96-8 ]
[ 54-42-2 ]
C₁₇H₁₅N₃O₇ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 1041 - 1049

3
[ 193631-86-6 ]
[ 54-42-2 ]
[ 37972-24-0 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In methanol; dichloromethane;	2-ethynylpyrimidine. To a solution of 2-((Trimethylsilyl)ethynyl)pyrimidine (1.06 g, 6.0 mmol) in anhydrous methanol (9 mL) was added solid potassium carbonate (0.083 g, 0.6 mmol) and the reaction stirred for 2.5 h. The solid was removed by filtration, washed with methanol (10 mL) and the supernatant evaporated. The residue was dissolved in CH2 Cl2 (30 mL), washed with saturated NaHCO3, dried (Na2 SO4) and evaporated. Silica gel chromatography (1-2percent CH3 OH in CH2 Cl2) yielded 0.400 g (64percent) of the title compound. This was coupled to 5-Iodo-2'-deoxyuridine and converted to the protected H-phosphonate as in Example 1.

Reference： [1]Patent: US5645985,1997,A

4
[ 54-42-2 ]
[ 256652-04-7 ]
[ 1373213-46-7 ]

Yield	Reaction Conditions	Operation in experiment
65%	With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In methanol; for 6h;Inert atmosphere; Reflux;	To a solution of 3 (100 mg, 0.40 mmol), 5-iodo-2'-deoxyuridine (141 mg, 0.40 mmol), and tetrakis(triphenylphosphine)palladium(0) (35 mg, 0.03 mmol) in methanol (10 mL) was added 1 M Na2CO3 (5 mL) under nitrogen. The mixture was refluxed for 6 h. The completion of the reaction was monitored by TLC extracted with ethyl acetate. The organic layer was washed with brine, dried over Na2SO4, filtered, and evaporated under reduced pressure. The crude product was purified by silica gel chromatographyto provide 5-(2-Naphthyl)-2`-deoxyuridine (92 mg, 65%). 1H NMR (CD3OD, 600 MHz) delta 8.32 (s, 1H), 8.0 (s, 1H), 7.71-7.76 (m, 3H), 7.56 (dd, 1H, J = 1.2, 6.8 Hz), 7.34-7.37 (m, 2H), 6.27 (t,1H, J = 4.2 Hz), 4.36 (q, 1H, J = 3.2 Hz), 3.86 (dd, 1H, J = 2.0, 4.0 Hz), 3.65 (dd, 1H, J = 2.0,8.0 Hz), 3.73 (dd, 1H, J = 2.0, 8.0 Hz), 2.26 (dd, 2H, J = 3.6, 4.0 Hz); 13C NMR (CD3OD +DMSO-d6, 100 MHz) delta 41.8, 62.6, 72. 1, 86.9, 86.2, 115.8, 127.4, 127.5, 128.3, 128.7, 128.8,129.4, 132.0, 134.2, 134.8, 140.2, 151.9, 164.7; ESI-TOF-MS m/z 355 [M+H]+; HRMS calcd for C19H19N2O5 [M+H]+ 355.1289, found 355.1290.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2014,vol. 24,p. 4678 - 4681

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Isomers

Technical Information

? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? Grignard Reaction ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

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P342	If experiencing respiratory symptoms:
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P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
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[ CAS No. 54-42-2 ] {[proInfo.proName]}

Quality Control of [ 54-42-2 ]

Related Doc. of [ 54-42-2 ]

Product Details of [ 54-42-2 ]

Calculated chemistry of [ 54-42-2 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 54-42-2 ]

Application In Synthesis of [ 54-42-2 ]

[ 54-42-2 ] Synthesis Path-Upstream 1~1

[ 54-42-2 ] Synthesis Path-Downstream 1~4

Technical Information

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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