[ CAS No. 20577-61-1 ] {[proInfo.proName]}

Name: 20577-61-1|Methyl 2,4-dioxopentanoate|98%
Brand: Ambeed
SKU: A791218
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Quality Control of [ 20577-61-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 20577-61-1 ]

SDS Specification

Alternatived Products of [ 20577-61-1 ]

Product Details of [ 20577-61-1 ]

CAS No. :	20577-61-1	MDL No. :	MFCD00043638
Formula :	C₆H₈O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OMHOEQINEXASKE-UHFFFAOYSA-N
M.W :	144.13	Pubchem ID :	88600
Synonyms :

Calculated chemistry of [ 20577-61-1 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.64
TPSA :	60.44 Å²

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) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	-0.15
Log Po/w (WLOGP) :	-0.29
Log Po/w (MLOGP) :	-0.66
Log Po/w (SILICOS-IT) :	0.38
Consensus Log Po/w :	0.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.38
Solubility :	60.8 mg/ml ; 0.422 mol/l
Class :	Very soluble
Log S (Ali) :	-0.66
Solubility :	31.2 mg/ml ; 0.216 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.62
Solubility :	34.4 mg/ml ; 0.239 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Safety of [ 20577-61-1 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H319	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 20577-61-1 ]

* 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 [ 20577-61-1 ]
Downstream synthetic route of [ 20577-61-1 ]

[ 20577-61-1 ] Synthesis Path-Upstream 1~7

1
[ 20577-61-1 ]
[ 25016-17-5 ]

Reference： [1] Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2009, vol. 72, # 1, p. 198 - 203
[2] Journal of Medicinal Chemistry, 1997, vol. 40, # 17, p. 2706 - 2725
[3] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 16, p. 3716 - 3722

2
[ 20577-61-1 ]
[ 3405-77-4 ]
[ 4857-42-5 ]

Reference： [1] Gazzetta Chimica Italiana, 1942, vol. 72, p. 411,422
[2] Journal of the American Pharmaceutical Association (1912-1977), 1953, vol. 42, p. 594,597

3
[ 20577-61-1 ]
[ 3405-77-4 ]
[ 4857-42-5 ]

Reference： [1] Gazzetta Chimica Italiana, 1942, vol. 72, p. 411,422
[2] Journal of the American Pharmaceutical Association (1912-1977), 1953, vol. 42, p. 594,597

4
[ 20577-61-1 ]
[ 86454-13-9 ]

Reference： [1] Organic Process Research and Development, 2012, vol. 16, # 4, p. 595 - 604

5
[ 20577-61-1 ]
[ 10250-59-6 ]

Reference： [1] Journal of Agricultural and Food Chemistry, 2016, vol. 64, # 51, p. 9586 - 9591

6
[ 20577-61-1 ]
[ 696-22-0 ]

Reference： [1] Patent: CN105669556, 2016, A,

7
[ 20577-61-1 ]
[ 850832-54-1 ]

Reference： [1] Journal of Medicinal Chemistry, 2018, vol. 61, # 18, p. 8337 - 8352

[ 20577-61-1 ] Synthesis Path-Downstream 1~88

1
[ 20577-61-1 ]
[ 3405-77-4 ]
[ 4857-42-5 ]

Reference： [1]Gazzetta Chimica Italiana,1942,vol. 72,p. 411,422

2
[ 1528-30-9 ]
[ 20577-61-1 ]
3-Acetyl-2-hydroxy-spiro[4.4]non-2-en-1-one [ No CAS ]

Reference： [1]Bulletin of the Chemical Society of Japan,1993,vol. 66,p. 870 - 876

3
[ 2505-03-5 ]
[ 20577-61-1 ]
3-Acetyl-2-hydroxy-spiro[4.6]undec-2-en-1-one [ No CAS ]

Reference： [1]Bulletin of the Chemical Society of Japan,1993,vol. 66,p. 870 - 876

4
[ 20577-61-1 ]
[ 1192-37-6 ]
3-Acetyl-2-hydroxy-spiro[4.5]dec-2-en-1-one [ No CAS ]

Reference： [1]Bulletin of the Chemical Society of Japan,1993,vol. 66,p. 870 - 876

5
[ 20577-61-1 ]
[ 55134-90-2 ]

Reference： [1]Tetrahedron Letters,1992,vol. 33,p. 2871 - 2874
[2]Tetrahedron Letters,1992,vol. 33,p. 2871 - 2874

6
[ 20577-61-1 ]
[ 25016-17-5 ]

Reference： [1]Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy,2009,vol. 72,p. 198 - 203
[2]Journal of Medicinal Chemistry,1997,vol. 40,p. 2706 - 2725
[3]Bioorganic and Medicinal Chemistry Letters,2017,vol. 27,p. 3716 - 3722

7
[ 102817-90-3 ]
[ 20577-61-1 ]
2-(4-methoxyphenyl)-6-methyl-4-thioxo-4,5-dihydropyrrolo[3,4-c]pyridine-1,3-dione [ No CAS ]