[ CAS No. 5747-92-2 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 5747-92-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 5747-92-2 ]

SDS Specification

Alternatived Products of [ 5747-92-2 ]

Product Details of [ 5747-92-2 ]

CAS No. :	5747-92-2	MDL No. :	MFCD04039852
Formula :	C₁₄H₁₉NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CYPXEPWPTXKUPL-UHFFFAOYSA-N
M.W :	233.31	Pubchem ID :	11622765
Synonyms :

Calculated chemistry of [ 5747-92-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.04
TPSA :	29.54 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.93
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.662 mg/ml ; 0.00284 mol/l
Class :	Soluble
Log S (Ali) :	-2.36
Solubility :	1.02 mg/ml ; 0.00435 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.0729 mg/ml ; 0.000313 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Safety of [ 5747-92-2 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 5747-92-2 ]

* 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 [ 5747-92-2 ]
Downstream synthetic route of [ 5747-92-2 ]

[ 5747-92-2 ] Synthesis Path-Upstream 1~12

1
[ 93102-05-7 ]
[ 140-88-5 ]
[ 5747-92-2 ]

Reference： [1] Synthesis, 2006, # 16, p. 2646 - 2648
[2] Tetrahedron Letters, 2010, vol. 51, # 7, p. 1026 - 1029
[3] Chemistry Letters, 1984, p. 1117 - 1120

2
[ 64-17-5 ]
[ 10603-52-8 ]
[ 5747-92-2 ]

Yield	Reaction Conditions	Operation in experiment
58%	With hydrogenchloride In 1,4-dioxane	A solution of 159B (1.5g, 7.9 [MMOL)] in [ETOH] (40 ml) was treated with 4M [HCI-] dioxane (20 ml) and stirred overnight. The reaction mixture was cooled to [0 °C,] treated with saturated aqueous [NAHC03] until neutralized, and extracted with EtOAc. The organic layer was dried over [NA2SO4] and concentrated. Flash chromatography (35-50percent EtOAc/hexane) provided 159C (1.1 g, 58percent).

Reference： [1] Patent: WO2003/103669, 2003, A1, . Location in patent: Page 71-72

3
[ 93102-06-8 ]
[ 140-88-5 ]
[ 5747-92-2 ]

Reference： [1] Chemistry Letters, 1984, p. 1117 - 1120

4
[ 72925-15-6 ]
[ 100-39-0 ]
[ 5747-92-2 ]

Reference： [1] Molecules, 2017, vol. 22, # 10,

5
[ 5733-87-9 ]
[ 5747-92-2 ]

Reference： [1] Journal of the American Chemical Society, 1982, vol. 104, # 3, p. 799 - 807

6
[ 5731-17-9 ]
[ 5747-92-2 ]

Reference： [1] Patent: US5405853, 1995, A,
[2] Patent: US5686463, 1997, A,

7
[ 50-00-0 ]
[ 17136-36-6 ]
[ 140-88-5 ]
[ 5747-92-2 ]

Reference： [1] Bulletin de la Societe Chimique de France, 1988, # 3, p. 579 - 583
[2] Journal of Medicinal Chemistry, 1992, vol. 35, # 2, p. 233 - 241

8
[ 65950-40-5 ]
[ 140-88-5 ]
[ 5747-92-2 ]

Reference： [1] Synthetic Communications, 2002, vol. 32, # 6, p. 935 - 939

9
[ 53215-95-5 ]
[ 5747-92-2 ]

Reference： [1] Chemistry Letters, 1984, p. 1117 - 1120
[2] Chemistry Letters, 1984, p. 1117 - 1120

10
[ 144964-17-0 ]
[ 140-88-5 ]
[ 5747-92-2 ]

Reference： [1] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1996, vol. 35, # 2, p. 91 - 98
[2] Journal of the Chemical Society, Chemical Communications, 1992, # 18, p. 1313 - 1314
[3] Tetrahedron Letters, 1993, vol. 34, # 30, p. 4861 - 4864
[4] Tetrahedron Letters, 1993, vol. 34, # 30, p. 4861 - 4864

11
[ 59378-87-9 ]
[ 5747-92-2 ]

Reference： [1] Molecules, 2017, vol. 22, # 10,

12
[ 140-88-5 ]
[ 5747-92-2 ]

Reference： [1] Patent: WO2005/26165, 2005, A1, . Location in patent: Page/Page column 69

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[ 5747-92-2 ]

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P321
P322
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P342	If experiencing respiratory symptoms:
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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P401
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[ CAS No. 5747-92-2 ] {[proInfo.proName]}

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