[ CAS No. 81223-73-6 ] {[proInfo.proName]}

Name: 81223-73-6|1-(1H-Indol-6-yl)ethanone|98%
Brand: Ambeed
SKU: A727315
Rating: 93 (27 reviews)

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2D 3D

Structure of 81223-73-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 81223-73-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 81223-73-6 ]

SDS Specification

Alternatived Products of [ 81223-73-6 ]

Product Details of [ 81223-73-6 ]

CAS No. :	81223-73-6	MDL No. :	MFCD09035921
Formula :	C₁₀H₉NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MVLKLQSCKJWWLP-UHFFFAOYSA-N
M.W :	159.19	Pubchem ID :	12925070
Synonyms :

Calculated chemistry of [ 81223-73-6 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.49
TPSA :	32.86 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	2.37
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	2.85
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.625 mg/ml ; 0.00393 mol/l
Class :	Soluble
Log S (Ali) :	-2.04
Solubility :	1.46 mg/ml ; 0.00919 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.61
Solubility :	0.0393 mg/ml ; 0.000247 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.11

Safety of [ 81223-73-6 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 81223-73-6 ]

* 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 [ 81223-73-6 ]
Downstream synthetic route of [ 81223-73-6 ]

[ 81223-73-6 ] Synthesis Path-Upstream 1~13

1
[ 120-72-9 ]
[ 75-36-5 ]
[ 68-12-2 ]
[ 53330-94-2 ]
[ 81223-73-6 ]

Reference： [1] Synthesis, 1998, # 10, p. 1519 - 1522

2
[ 81223-73-6 ]
[ 105-58-8 ]
[ 169376-35-6 ]

Reference： [1] Organic Letters, 2017, vol. 19, # 23, p. 6344 - 6347

3
[ 81223-71-4 ]
[ 81223-73-6 ]

Reference： [1] Journal of Heterocyclic Chemistry, 1981, vol. 18, p. 1365 - 1371
[2] Bulletin de la Societe Chimique de France, 1982, vol. 2, # 7/8, p. 249 - 256

4
[ 155703-10-9 ]
[ 81223-73-6 ]