[ CAS No. 37480-41-4 ] {[proInfo.proName]}

Name: 37480-41-4|Methyl 1-methyl-4-oxocyclohexanecarboxylate|95%
Brand: Ambeed
SKU: A116185
Price: 31.0 USD
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3d Animation Molecule Structure of 37480-41-4

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Quality Control of [ 37480-41-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 37480-41-4 ]

SDS Specification

Alternatived Products of [ 37480-41-4 ]

Product Details of [ 37480-41-4 ]

CAS No. :	37480-41-4	MDL No. :	MFCD17013063
Formula :	C₉H₁₄O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DNTGELMQRSNFPO-UHFFFAOYSA-N
M.W :	170.21	Pubchem ID :	12568255
Synonyms :

Calculated chemistry of [ 37480-41-4 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.49
TPSA :	43.37 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) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	1.93
Consensus Log Po/w :	1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.15
Solubility :	12.1 mg/ml ; 0.0712 mol/l
Class :	Very soluble
Log S (Ali) :	-1.09
Solubility :	13.7 mg/ml ; 0.0804 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.88
Solubility :	2.23 mg/ml ; 0.0131 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Safety of [ 37480-41-4 ]

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 [ 37480-41-4 ]

* 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 [ 37480-41-4 ]
Downstream synthetic route of [ 37480-41-4 ]

[ 37480-41-4 ] Synthesis Path-Upstream 1~4

1
[ 37480-41-4 ]
[ 24463-41-0 ]

Reference： [1] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1952, p. 703,706[2] Chem.Abstr., 1953, # 10515,

2
[ 1523-89-3 ]
[ 37480-41-4 ]

Reference： [1] Chemical and Pharmaceutical Bulletin, 1984, vol. 32, # 6, p. 2267 - 2278

3
[ 186581-53-3 ]
[ 24463-41-0 ]
[ 37480-41-4 ]

Reference： [1] Journal of the American Chemical Society, 1946, vol. 68, p. 338

4
[ 37480-31-2 ]
[ 37480-41-4 ]

Reference： [1] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1952, p. 703,706[2] Chem.Abstr., 1953, # 10515,

[ 37480-41-4 ] Synthesis Path-Downstream 1~39

1
[ 186581-53-3 ]
[ 24463-41-0 ]
[ 37480-41-4 ]

Reference： [1]Journal of the American Chemical Society,1946,vol. 68,p. 338

2
[ 37480-31-2 ]
[ 37480-41-4 ]

Reference： [1]Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya,1952,p. 703,706
Chem.Abstr.,1953

3
[ 37480-41-4 ]
[ 24463-41-0 ]

Reference： [1]Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya,1952,p. 703,706
Chem.Abstr.,1953

4
[ 37480-41-4 ]
[ 13139-86-1 ]
[ 148839-92-3 ]
[ 61414-84-4 ]

Reference： [1]Journal of the American Chemical Society,1946,vol. 68,p. 338

5
[ 110-91-8 ]
[ 37480-41-4 ]
[ 37480-32-3 ]

Reference： [1]Journal of the American Chemical Society,1972,vol. 94,p. 3458 - 3463

6
[ 37480-41-4 ]
[ 75-86-5 ]
[ 37480-39-0 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1979,vol. 27,p. 2735 - 2742

7
[ 1523-89-3 ]
[ 37480-41-4 ]