[ CAS No. 132906-53-7 ] {[proInfo.proName]}

Name: 132906-53-7|8-Bromo-2,3,4,9-tetrahydro-1H-carbazol-1-one|97%
Brand: Ambeed
SKU: A205896
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Quality Control of [ 132906-53-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 132906-53-7 ]

Product Details of [ 132906-53-7 ]

CAS No. :	132906-53-7	MDL No. :	MFCD02053395
Formula :	C₁₂H₁₀BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FEGZZTGHQHATDN-UHFFFAOYSA-N
M.W :	264.12	Pubchem ID :	878731
Synonyms :

Calculated chemistry of [ 132906-53-7 ]

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.85
TPSA :	32.86 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	3.45
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	4.25
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.0319 mg/ml ; 0.000121 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.0778 mg/ml ; 0.000295 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.13
Solubility :	0.00194 mg/ml ; 0.00000733 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.07

Safety of [ 132906-53-7 ]

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

Application In Synthesis of [ 132906-53-7 ]

* 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 [ 132906-53-7 ]
Downstream synthetic route of [ 132906-53-7 ]

[ 132906-53-7 ] Synthesis Path-Upstream 1~8

1
[ 1071035-81-8 ]
[ 132906-53-7 ]

Yield	Reaction Conditions	Operation in experiment
67%	at 20℃; for 0.166667 h;	General procedure: To a solution of 2-(substituted phenylamino)cyclohex-2-enone 1 (0.6 mmol) in Ac2O (10 mL) was added a solution of PIFA(0.66 mmol) in Ac2O (2 mL) in a dropwise manner. The reactionmixture was stirred at room temperature for 10 min, monitored byTLC. Then the solution was poured into saturated NaHCO3 solution(50 mL) and NaHCO3 (solid) was added portionwise while themixture was stirred vigorously until no more CO2 emerged. Themixture was extracted with EA (20 mL3), and the combined organiclayerwaswashed by brine (20 mL), dried with NaSO4, filtered,and concentrated under vacuum. Purification of the crude residueby column chromatography using PE and EA as eluent gave compounds 2a-l.

Reference： [1] Tetrahedron, 2014, vol. 70, # 17, p. 2753 - 2760

2
[ 765-87-7 ]
[ 16732-66-4 ]
[ 132906-53-7 ]

Reference： [1] European Journal of Medicinal Chemistry, 2019, p. 203 - 211

3
[ 50709-33-6 ]
[ 6946-05-0 ]
[ 132906-53-7 ]

Reference： [1] Synthetic Communications, 2009, vol. 39, # 6, p. 1120 - 1127

4
[ 132906-49-1 ]
[ 132906-53-7 ]

Reference： [1] Journal of Heterocyclic Chemistry, 1990, vol. 27, # 7, p. 1947 - 1951

5
[ 27372-41-4 ]
[ 132906-53-7 ]

Reference： [1] Tetrahedron, 2017, vol. 73, # 45, p. 6436 - 6442

6
[ 615-36-1 ]
[ 23740-64-9 ]
[ 132906-53-7 ]

Reference： [1] Tetrahedron, 2014, vol. 70, # 17, p. 2753 - 2760

7
[ 50709-33-6 ]
[ 132906-53-7 ]

Reference： [1] Tetrahedron, 2017, vol. 73, # 45, p. 6436 - 6442

8
[ 108-94-1 ]
[ 132906-53-7 ]

Reference： [1] Tetrahedron, 2017, vol. 73, # 45, p. 6436 - 6442

[ 132906-53-7 ] Synthesis Path-Downstream 1~20

1
[ 4774-33-8 ]
[ 132906-53-7 ]
[ 132906-60-6 ]

Reference： [1]Journal of Heterocyclic Chemistry,1990,vol. 27,p. 1947 - 1951

2
[ 132906-49-1 ]
[ 132906-53-7 ]

Reference： [1]Journal of Heterocyclic Chemistry,1990,vol. 27,p. 1947 - 1951

3
[ 50709-33-6 ]
[ 6946-05-0 ]
[ 132906-53-7 ]

Reference： [1]Synthetic Communications,2009,vol. 39,p. 1120 - 1127

4
[ 615-36-1 ]
[ 23740-64-9 ]
[ 132906-53-7 ]

Reference： [1]Tetrahedron,2014,vol. 70,p. 2753 - 2760

5
[ 1071035-81-8 ]
[ 132906-53-7 ]

Yield	Reaction Conditions	Operation in experiment
67%	With acetic anhydride; bis-[(trifluoroacetoxy)iodo]benzene; at 20℃; for 0.166667h;	General procedure: To a solution of 2-(substituted phenylamino)cyclohex-2-enone 1 (0.6 mmol) in Ac2O (10 mL) was added a solution of PIFA(0.66 mmol) in Ac2O (2 mL) in a dropwise manner. The reactionmixture was stirred at room temperature for 10 min, monitored byTLC. Then the solution was poured into saturated NaHCO3 solution(50 mL) and NaHCO3 (solid) was added portionwise while themixture was stirred vigorously until no more CO2 emerged. Themixture was extracted with EA (20 mL3), and the combined organiclayerwaswashed by brine (20 mL), dried with NaSO4, filtered,and concentrated under vacuum. Purification of the crude residueby column chromatography using PE and EA as eluent gave compounds 2a-l.

Reference： [1]Tetrahedron,2014,vol. 70,p. 2753 - 2760

6
[ 50709-33-6 ]
[ 132906-53-7 ]