[ CAS No. 871-91-0 ] {[proInfo.proName]}

Name: 871-91-0|7-Octyn-1-ol|96%
Brand: Ambeed
SKU: A494927
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COA NMR CNMR HPLC LC-MS

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Product Details of [ 871-91-0 ]

CAS No. :	871-91-0	MDL No. :	MFCD01632137
Formula :	C₈H₁₄O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ATCNYMVVGBLQMQ-UHFFFAOYSA-N
M.W :	126.20	Pubchem ID :	70100
Synonyms :

Calculated chemistry of [ 871-91-0 ]

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.89
TPSA :	20.23 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) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	1.97
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.5
Solubility :	3.97 mg/ml ; 0.0315 mol/l
Class :	Very soluble
Log S (Ali) :	-1.97
Solubility :	1.36 mg/ml ; 0.0108 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	2.12 mg/ml ; 0.0168 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

Safety of [ 871-91-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 871-91-0 ]

* 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 [ 871-91-0 ]
Downstream synthetic route of [ 871-91-0 ]

[ 871-91-0 ] Synthesis Path-Upstream 1~1

1
[ 871-91-0 ]
[ 17278-74-9 ]

Reference： [1] Bulletin de la Societe Chimique de France, 1984, vol. 2, # 1-2, p. 49 - 55

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Yield	Reaction Conditions	Operation in experiment
100%	With sodium hydride In ethylenediamine; mineral oil at 45 - 65℃;
97%	With potassium hydride; Trimethylenediamine for 18h; Ambient temperature;
96%	With potassium <i>tert</i>-butylate; lithium In ethylenediamine at 25℃; for 3h;

96%	With sodium hydride at 45 - 65℃; for 1h;
86%	With sodium hydride; ethylenediamine In mineral oil at 40 - 65℃; for 3.5h;
85%	With potassium <i>tert</i>-butylate; lithium; Trimethylenediamine
85%	With sodium hydride; ethylenediamine at 60℃; Inert atmosphere;
84%	With sodium hydride; ethylenediamine In various solvent(s) at 65℃; for 1h;
84%	With sodium hydride; ethylenediamine at 65℃; for 1h;
82%	With potassium <i>tert</i>-butylate; lithium; Trimethylenediamine at 20℃; for 2h;
81%	With sodium hydride In ethylene-1,2-diamine Inert atmosphere;
79%	With sodium hydride; Trimethylenediamine at 20 - 55℃; Inert atmosphere;
74%	With sodium hydride; ethylenediamine at 60℃;
72%	With sodium hydride; ethylenediamine In mineral oil at 0 - 65℃; Inert atmosphere;
72%	With sodium hydride In ethylenediamine Inert atmosphere;
72%	With sodium hydride In ethylenediamine at 65℃; for 24h;	7-Octyn-1-ol (13) To ethylene diamine (15mL) was added sodium hydride (2.00 g, 50.0 mmol) at 0 °C, and stirred at r.t. for 1 h. Then, stirring was continued at 65 °C for 1 h. The mixture then cooled to 45 before stirring was continued at 65 °C for 1 h. The mixture then cooled to 45 before addition of 3addition of 3 addition of 3 addition of 3 addition of 3-octyn octynoctynoctyn-1-ol ( ol (12 ) (1.43 mL, 10.0 mmol) ) dropwise over 2 min, and stirred at 65 °C for 1 dropwise over 2 minand stirred at 65 °C for 1 day. The reaction was quenched with 2 M HCl aq., and the whole was extracted with ethyl acetateThe extract was successively washed with water and brine, then dried over Na The solvent was evaporate was evaporate was evaporatewas evaporatewas evaporatewas evaporate was evaporate d, and the residue was purified by means of silica gel column chromatography (hexane/ethyl acetate = 4/1 to 1/1) give (906 mg, 72%) as a colorless oil.
72%	With sodium hydride; ethylenediamine at 0 - 60℃; Inert atmosphere;
63%	Stage #1: oct-3-yn-1-ol With sodium hydride; ethylenediamine In mineral oil at 0 - 60℃; Inert atmosphere; Stage #2: With water In diethyl ether; mineral oil at 0℃; Inert atmosphere;
51%	With sodium hydride; ethylenediamine In mineral oil at 60℃; for 15h; Schlenk technique;
48%	With lithium In Trimethylenediamine at 40 - 50℃; Inert atmosphere;
48%	With lithium; Trimethylenediamine at 40 - 60℃;	2.A Lithium metal (6.33 g, 912 mmol) was cut in small pieces and added under stirring to 1.3- diaminopropane (440ml) under nitrogen. The mixture was heated to 50 deg until the lithium had reacted completely (disappearance of dark blue colour of the mixture). After that 3-octyn-l-ol (1Og, 79.2 mmol) was added. The mixture was stirred at 50 - 60 deg for 5 h then over night at 40 deg. The reddish orange reaction mixture was cooled and slowly poured into 1200 ml of ice water with constant stirring. It was extracted with chloroform (3 x 300 ml). The combined organic layers were washed with saturated brine (2 x 300 ml), dried over MgSO4 , filtered and concentrated under reduced pressure to yield crude Oct-7- yn-1 -ol as an orange oil. The crude product (23.5 g) was dissolved in a 1:1 mixture of water and THF solution (940 ml) containing dissolved silver nitrate (32.9 g, 0.194 mol). The mixture was stirred at room temperature overnight. Most of the THF was removed by rotary evaporator to increase the size of the precipitate. The mixture was poured into an equal volume of acetone and stirred for 5 min. The white precipitate was filtered and washed with a small volume of acetone. The precipitate was dissolved with warm 1.6 M HNO3. The resulting solution was cooled and extracted with dichloromethane (3 x equal volume). The combined organic layers were dried over Na2SO4, filtered and concentrated to give pure oct-7-yn-l-ol (12g, 48% yield). 1H-NMR (CDC13, 400 MHz): δ[ppm] = 1.2 - 1.8 (m, 8 H), 1.90 - 1.97 (m, 1 H), 2.10 - 2.30 (m, 2 H), 3.64 (t, 2 H, J = 6.6 Hz)
	With propane-1,3-diamine potassium salt
	With potassium aminopropylamide
	With sodium hydride; Trimethylenediamine at 80℃; for 2h;
	With sodium hydride; ethylenediamine
	With sodium hydride; ethylenediamine
	With sodium hydride; ethylenediamine In mineral oil at 40 - 65℃; for 3.5h; Inert atmosphere;
	With sodium hydride; ethylenediamine at 0 - 60℃; for 2h; Inert atmosphere;

Yield	Reaction Conditions	Operation in experiment
91%	With sodium hydride; Trimethylenediamine In hexane; mineral oil at 0 - 20℃; for 3h;	Alkyne-Zipper Reaction of 2-Octyn-1-ol (25) Using NaH A dry hexane solution of 1,3-propanediamine (3.78 g,51.5 mmol, 6.5 eq.) was treated with commercial NaH(50 wt% in mineral oil, 1.98 g, 41.2 mmol, 5.2 eq.) at 60 °Cfor 10 min, and then the reaction mixture was treated with2-octyn-1-ol (25, 1.00 g, 7.92 mmol) at 0 °C to room temperaturefor 3 h. The reaction was then quenched by additionof methanol and water, and the reaction mixture wasextracted with chloroform. The organic layer was washedwith water and was dried over anhydrous Na2SO4powder,and then the organic solvent was evaporated in vacuo. Thecrude products were purified by column chromatography onsilica gel to obtain 7-octyn-1-ol (26, 1.22 g, 91% yield) [54]as pale yellow oil.
90%	With potassium salt of 1,3-diaminopropane In ammonia
86%	With sodium hydride; ethylenediamine

85%	With potassium <i>tert</i>-butylate; lithium; Trimethylenediamine
83%	With potassium <i>tert</i>-butylate; lithium In various solvent(s)
82%	With potassium <i>tert</i>-butylate; lithium; 1,2-diaminopropan for 1h;
82%	With sodium hydride; Trimethylenediamine at 23℃;
78%	With potassium <i>tert</i>-butylate; lithium; Trimethylenediamine
78%	With sodium hydride; ethylenediamine In mineral oil at 0 - 70℃;
77%	With sodium hydride; ethylenediamine In mineral oil at 40 - 60℃; for 2h; Inert atmosphere;
65%	With potassium hydride In Trimethylenediamine at 15℃; for 0.5h;
39%	With sodium hydride; Trimethylenediamine at 50℃;
	With propane-1,3-diamine potassium salt
	With potassium hydride; Trimethylenediamine at 25℃; for 5h;
4.51 g	With sodium hydride; Trimethylenediamine at 20℃; for 0.666667h;
	With potassium salt of 1,3-diaminopropane
	With potassium <i>tert</i>-butylate; lithium; Trimethylenediamine at 20℃; for 2h;

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