[ CAS No. 6299-87-2 ] {[proInfo.proName]}

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2D 3D

Structure of 6299-87-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6299-87-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 6299-87-2 ]

SDS Specification

Alternatived Products of [ 6299-87-2 ]

Product Details of [ 6299-87-2 ]

CAS No. :	6299-87-2	MDL No. :	MFCD00023267
Formula :	C₅H₄N₂O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QYGHXDAYBIFGKI-UHFFFAOYSA-N
M.W :	140.10	Pubchem ID :	135432441
Synonyms :

Calculated chemistry of [ 6299-87-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	31.82
TPSA :	83.05 ?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) :	-7.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.06
Log Po/w (XLOGP3) :	-0.98
Log Po/w (WLOGP) :	-0.53
Log Po/w (MLOGP) :	-0.95
Log Po/w (SILICOS-IT) :	0.47
Consensus Log Po/w :	-0.39

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.47
Solubility :	47.6 mg/ml ; 0.339 mol/l
Class :	Very soluble
Log S (Ali) :	-0.28
Solubility :	73.8 mg/ml ; 0.527 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.91
Solubility :	17.4 mg/ml ; 0.124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Safety of [ 6299-87-2 ]

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 [ 6299-87-2 ]

* 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 [ 6299-87-2 ]
Downstream synthetic route of [ 6299-87-2 ]

[ 6299-87-2 ] Synthesis Path-Upstream 1~1

1
[ 67-56-1 ]
[ 6299-87-2 ]
[ 7399-93-1 ]

Yield	Reaction Conditions	Operation in experiment
70%	Stage #1: With chloro-trimethyl-silane In methanol at 20℃; for 8 h; Stage #2: for 0.5 h; Heating / reflux	Step 9A: Methyl 6-oxo-1,6-dihydropyrimidine-4-carboxylate; To 6-oxo-1,6-dihydropyrimidine-4-carboxylic acid (36.0 g, 257 mmol) in MeOH (360 mL) was dropwise added chlorotrimethylsilane (56 g, 554 mmol) and then stirred for 8 h at room temperature. The solvent was evaporated off and the solid was refluxed with 200 mL MeOH for 30 minutes. The reaction mixture was cooled, the precipitated solid was filtered off and washed with a small amount of MeOH and dried under vacuum at 35° C. to afford 27.9 g (70percent) of the subtitle compound.¹H NMR (300 MHz, DMSO-d6): δ (ppm) 12.50 (broad s, 1H), 8.23 (s, 1H), 6.83 (s, 1H), 3.80 (s, 3H).

Reference： [1] Patent: US2009/111821, 2009, A1, . Location in patent: Page/Page column 23

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Isomers

Technical Information

? Acyl Group Substitution ? Appel Reaction ? Arndt-Eistert Homologation ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Chugaev Reaction ? Complex Metal Hydride Reductions ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Hunsdiecker-Borodin Reaction ? Hydride Reductions ? Jones Oxidation ? Lawesson's Reagent ? Martin's Sulfurane Dehydrating Reagent ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Passerini Reaction ? Preparation of Alcohols ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Alcohols ? Reactions of Amines ? Reactions of Carboxylic Acids ? Reactions with Organometallic Reagents ? Ritter Reaction ? Schmidt Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Swern Oxidation ? Ugi Reaction

Historical Records

Related Functional Groups of
[ 6299-87-2 ]

Amides

[ 7399-93-1 ]

Methyl 6-oxo-3,6-dihydropyrimidine-4-carboxylate

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Carboxylic Acids

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Related Parent Nucleus of
[ 6299-87-2 ]

Pyrimidines

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[ CAS No. 6299-87-2 ] {[proInfo.proName]}

Quality Control of [ 6299-87-2 ]

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Product Details of [ 6299-87-2 ]