[ CAS No. 171-77-7 ] {[proInfo.proName]}

Name: 171-77-7|2H-Spiro[benzofuran-3,4'-piperidine]|97%
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SKU: A322198
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3d Animation Molecule Structure of 171-77-7

Structure of 171-77-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 171-77-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 171-77-7 ]

SDS Specification

Alternatived Products of [ 171-77-7 ]

Product Details of [ 171-77-7 ]

CAS No. :	171-77-7	MDL No. :	MFCD20488777
Formula :	C₁₂H₁₅NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HEOQEWRIMCDLFB-UHFFFAOYSA-N
M.W :	189.25	Pubchem ID :	15187046
Synonyms :

Calculated chemistry of [ 171-77-7 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.5
TPSA :	21.26 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	1.79
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.659 mg/ml ; 0.00348 mol/l
Class :	Soluble
Log S (Ali) :	-1.86
Solubility :	2.64 mg/ml ; 0.014 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.84
Solubility :	0.0274 mg/ml ; 0.000145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

Safety of [ 171-77-7 ]

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 [ 171-77-7 ]

* 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 [ 171-77-7 ]
Downstream synthetic route of [ 171-77-7 ]

[ 171-77-7 ] Synthesis Path-Upstream 1~2

1
[ 72374-35-7 ]
[ 171-77-7 ]

Yield	Reaction Conditions	Operation in experiment
72%	With ammonium formate In ethanol for 1.25 h; Heating / reflux	Preparation 20: SpiroH-benzofuran-3.4'-piperidinelAmmonium formate (1.13g, 17.94mmol) was added in a single portion to a suspension of the compound from preparation 13 (1.Og, 3.58mmol) and 10percent palladium on charcoal (750mg) in ethanol (3OmL), and the reaction heated under reflux for 1.25 hours. The cooled mixture was filtered through Arbocel.(R)., washing through with additional ethanol. The filtrate was evaporated under reduced pressure and the crude product purified by column chromatography on a silica gel cartridge using an elution gradient of dichloromethane:methanol:0.88 ammonia (100:0:0 to 90:10:1 ) to afford the title compound as a cream coloured solid, 489mg, 72percent. ¹HNMR (CDCI₃, 400MHz) δ: 1.72 (m, 2H), 1.80-1.96 (m, 2H), 2.70 (m, 2H), 3.11 (m, 2H), 4.40 (s, 2H), 6.79 (m, 1 H), 6.88 (m, 1 H), 7.13 (m, 1 H), 7.14 (m, 1 H). LRMS : m/z ES⁺ 190 [MH]⁺

Reference： [1] Patent: WO2006/92731, 2006, A1, . Location in patent: Page/Page column 46

2
[ 181271-50-1 ]
[ 171-77-7 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 1999, vol. 9, # 9, p. 1261 - 1266

[ 171-77-7 ] Synthesis Path-Downstream 1~23

1
[ 171-77-7 ]
[ 163630-97-5 ]
1'-{4-[1-(4-fluorophenyl)-1H-indol-3-yl]-1-butyl}spiro(benzofuran-3(2H),4'-piperidine) [ No CAS ]