[ CAS No. 1590-08-5 ] {[proInfo.proName]}

Name: 1590-08-5|2-Methyl-3,4-dihydronaphthalen-1(2H)-one|97%
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SKU: A110769
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3d Animation Molecule Structure of 1590-08-5

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Quality Control of [ 1590-08-5 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 1590-08-5 ]

CAS No. :	1590-08-5	MDL No. :	MFCD00001690
Formula :	C₁₁H₁₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GANIBVZSZGNMNB-UHFFFAOYSA-N
M.W :	160.21	Pubchem ID :	102650
Synonyms :

Calculated chemistry of [ 1590-08-5 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.1
TPSA :	17.07 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	3.08
Consensus Log Po/w :	2.51

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.234 mg/ml ; 0.00146 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	0.405 mg/ml ; 0.00253 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.54
Solubility :	0.0462 mg/ml ; 0.000288 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

Safety of [ 1590-08-5 ]

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 [ 1590-08-5 ]

* 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 [ 1590-08-5 ]
Downstream synthetic route of [ 1590-08-5 ]

[ 1590-08-5 ] Synthesis Path-Upstream 1~2

1
[ 1590-08-5 ]
[ 36919-03-6 ]
[ 54125-61-0 ]

Reference： [1] Organic Letters, 2013, vol. 15, # 2, p. 370 - 373

2
[ 460315-98-4 ]
[ 74-88-4 ]
[ 1590-08-5 ]
[ 54125-61-0 ]

Reference： [1] European Journal of Organic Chemistry, 2002, # 14, p. 2257 - 2259
[2] European Journal of Organic Chemistry, 2002, # 14, p. 2257 - 2259

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Yield	Reaction Conditions	Operation in experiment
	With PPA
	With methanesulfonic acid at 90 - 95℃; for 3h; Yield given;
	With polyphosphoric ester In chloroform Ambient temperature; Yield given;

Yield	Reaction Conditions	Operation in experiment
90%	With 2,6-dichloro-1-fluoropyridin-1-ium tetrafluoroborate; In N,N-dimethyl-formamide; at 20℃; for 24h;	General procedure: A dried flask was charged with 1a (0.5 mmol), Selectfluor (0.75mmol), and DMF (2.5 mL) under argon atmosphere. Themixture was stirred at ambient temperature for 24 h. Themixture was subjected to silica gel column chromatographypurification (hexane/EtOAc = 20:1) to give 86% yield of 2a as acolorless liquid.enter full text: A dried flask was charged with 1a (0.5 mmol), Selectfluor (0.75mmol), and DMF (2.5 mL) under argon atmosphere. Themixture was stirred at ambient temperature for 24 h. Themixture was subjected to silica gel column chromatographypurification (hexane/EtOAc = 20:1) to give 86% yield of 2a as acolorless liquid.
55%	With 1,4-diaza-bicyclo[2.2.2]octane; methyl 3,3,3-trifluoropyruvate; In methanol; at 20℃;Inert atmosphere;	General procedure: alpha,alpha-Dialkyl-beta-ketocarboxylic acid 1 was added to a stirred solution of DABCO (15 mol%) andtrifluoropyruvates (3 equiv.) in toluene (0.1 M). Then, the mixture was stirred at ambient temperature.The reaction mixture was directly subjected to silica gel column chromatography purification to givealdol products. Some starting compounds 1 contained 2-10% of decarboxylated by-product and usedas is in the aldol reaction, because they decomposed spontaneously even at ambient temperature.Methyl 3,3,3-trifluoro-2-hydroxy-2-(2-methyl-1-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)propanoate (2a)Following general procedure, the reaction of 1a (0.53 mmol) was stirred for 7.5 h. The crudeproduct was purified by flash column chromatography (hexane: ethyl acetate = 10: 1) to provide 2a(92% yield 152.0 mg, 94:6 d.r.) as a colorless oil. The diastereomeric ratio of 2a was determined to be94:6 by the analysis of 1H-NMR.1H-NMR (500 MHz) 7.98 (dd, J = 8.0, 1.2 Hz, 1H), 7.52 (dt, J = 7.6, 1.2 Hz, 1H), 7.32 (t, J = 7.6 Hz,1H), 7.26 (d, J = 8.0 Hz, 1H), 5.02 (s, 1H), 3.76 (s, 3H), 3.22-3.15 (m, 1H), 3.01-2.88 (m, 2H), 2.23-2.18(m, 1H), 1.55 (s, 3H); 13C-NMR (126 MHz) 201.6, 169.8, 142.5, 134.2, 130.2, 128.6, 128.2, 126.9,123.4 (q, J = 287.9 Hz), 80.6 (q, J = 27.6 Hz), 53.6, 51.5, 30.5, 25.3, 16.7; 19F-NMR (470 MHz) -71.3;HRMS (DART): [M + NH4]+ calcd. for, C15H19F3N1O4, 334.1266; found, 334.1267.

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: aluminium chloride 2: amalgamated zinc; hydrochloric acid 3: concentrated sulfuric acid
	Multi-step reaction with 2 steps 1: AlCl₃ / CH₂Cl₂ 2: H₂, aq. HCl / Pd-C / acetic acid
	Multi-step reaction with 3 steps 1: AlCl₃ 2: H₂ / Pd-C 3: polyphosphoric acid

Yield	Reaction Conditions	Operation in experiment
85%; 6%	With N-fluorobis(benzenesulfon)imide; In dimethylsulfoxide-d6; at 20℃; for 24h;	General procedure: A dried flask was charged with 1a (0.5 mmol), Selectfluor (0.75mmol), and DMF (2.5 mL) under argon atmosphere. Themixture was stirred at ambient temperature for 24 h. Themixture was subjected to silica gel column chromatographypurification (hexane/EtOAc = 20:1) to give 86% yield of 2a as acolorless liquid.enter full text: A dried flask was charged with 1a (0.5 mmol), Selectfluor (0.75mmol), and DMF (2.5 mL) under argon atmosphere. Themixture was stirred at ambient temperature for 24 h. Themixture was subjected to silica gel column chromatographypurification (hexane/EtOAc = 20:1) to give 86% yield of 2a as acolorless liquid.
34%; 54%	With caesium carbonate; N-fluorobis(benzenesulfon)imide; In N,N-dimethyl-formamide; at 20℃; for 24h;	General procedure: A dried flask was charged with 1a (0.5 mmol), Selectfluor (0.75mmol), and DMF (2.5 mL) under argon atmosphere. Themixture was stirred at ambient temperature for 24 h. Themixture was subjected to silica gel column chromatographypurification (hexane/EtOAc = 20:1) to give 86% yield of 2a as acolorless liquid.enter full text: A dried flask was charged with 1a (0.5 mmol), Selectfluor (0.75mmol), and DMF (2.5 mL) under argon atmosphere. Themixture was stirred at ambient temperature for 24 h. Themixture was subjected to silica gel column chromatographypurification (hexane/EtOAc = 20:1) to give 86% yield of 2a as acolorless liquid.

[ CAS No. 1590-08-5 ] {[proInfo.proName]}

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