[ CAS No. 673-66-5 ] {[proInfo.proName]}

Name: 673-66-5|Azocan-2-one|98%
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3d Animation Molecule Structure of 673-66-5

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COA NMR CNMR HPLC LC-MS

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CAS No. :	673-66-5	MDL No. :	MFCD00003271
Formula :	C₇H₁₃NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CJYXCQLOZNIMFP-UHFFFAOYSA-N
M.W :	127.18	Pubchem ID :	12657
Synonyms :

Calculated chemistry of [ 673-66-5 ]

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.57
TPSA :	29.1 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) :	1.52
Log Po/w (XLOGP3) :	0.24
Log Po/w (WLOGP) :	0.69
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.78
Solubility :	21.1 mg/ml ; 0.166 mol/l
Class :	Very soluble
Log S (Ali) :	-0.41
Solubility :	49.3 mg/ml ; 0.388 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	2.39 mg/ml ; 0.0188 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.07

Safety of [ 673-66-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 673-66-5 ]

* 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 [ 673-66-5 ]
Downstream synthetic route of [ 673-66-5 ]

[ 673-66-5 ] Synthesis Path-Upstream 1~2

1
[ 673-66-5 ]
[ 60142-89-4 ]

Reference： [1] Chemistry - A European Journal, 2014, vol. 20, # 52, p. 17565 - 17571

2
[ 673-66-5 ]
[ 17994-94-4 ]

Reference： [1] Patent: WO2011/91213, 2011, A2,
[2] Patent: WO2013/13113, 2013, A2,

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Yield	Reaction Conditions	Operation in experiment
95%	Stage #1: 7-amino-heptanoic acid lactam With bis(cyclopentadienyl)dihydrozirconium; 4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane at 20℃; Glovebox; Inert atmosphere; Stage #2: With hydrogenchloride In diethyl ether; water for 2h; Glovebox; Inert atmosphere;	2. Experimental General procedure: In a nitrogen-filled glovebox, to a 15 mL reaction tube equipped with a magnetic stirrer, were added Cp2ZrH2 (0.01mmol, 2.2 mg) as the catalyst, and the appropriate amide (0.2mmol); solvent was added when necessary. HBpin (3 equiv. peramide functional group) was then added, and the reaction tube was taken out from the glovebox and stirred at room temperature for 12-48 h. The resultant crude amines were either isolated using silica gel flash chromatography, or acidified by stirring with HCl in Et2O (2 mL, 1N) for 2 h, after which time precipitation was observed. Then, the reaction solution was transferred to a centrifuge tube and centrifuged three times. The supernatant was removed and the resulting solid was dried inan oven at 80 °C for several hours to obtain the HCl salt of the amine.
69%	With hydrogen In 1,2-dimethoxyethane at 170℃; for 16h;
	With lithium aluminium tetrahydride; diethyl ether

95.9 % Chromat.	With triethylsilane In toluene at 100℃;
92 %Spectr.	With triethyl borane; phenylsilane; sodium methylate In tetrahydrofuran at 50℃; Inert atmosphere; Schlenk technique; Sealed tube; chemoselective reaction;
92 %Spectr.	With triethyl borane; phenylsilane; sodium methylate In tetrahydrofuran at 50℃; Inert atmosphere; Schlenk technique; Glovebox; Sealed tube;

Yield	Reaction Conditions	Operation in experiment
43%	With Lawessons reagent In toluene at 20℃; for 18h;
	With phosphorous (V) sulfide; xylene

Yield	Reaction Conditions	Operation in experiment
100%	With sodium acetate; dinitrogen tetraoxide In dichloromethane at -10℃; for 1h;
	With mixture of gaseous nitrogen oxides; acetic acid at 0℃;

[ CAS No. 673-66-5 ] {[proInfo.proName]}

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