[ CAS No. 1196-69-6 ] {[proInfo.proName]}

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2D 3D

Structure of 1196-69-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1196-69-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1196-69-6 ]

SDS Specification

Alternatived Products of [ 1196-69-6 ]

Product Details of [ 1196-69-6 ]

CAS No. :	1196-69-6	MDL No. :	MFCD02093664
Formula :	C₉H₇NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ADZUEEUKBYCSEY-UHFFFAOYSA-N
M.W :	145.16	Pubchem ID :	589040
Synonyms :

Calculated chemistry of [ 1196-69-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.69
TPSA :	32.86 ?2

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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	2.69
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.81
Solubility :	2.26 mg/ml ; 0.0155 mol/l
Class :	Very soluble
Log S (Ali) :	-1.11
Solubility :	11.2 mg/ml ; 0.0771 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.21
Solubility :	0.0897 mg/ml ; 0.000618 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 1196-69-6 ]

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 [ 1196-69-6 ]

* 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.

Downstream synthetic route of [ 1196-69-6 ]

[ 1196-69-6 ] Synthesis Path-Downstream 1~3

1
[ 52414-98-9 ]
[ 1196-69-6 ]

Reference： [1]Journal of Organic Chemistry,1986,vol. 51,p. 5106 - 5110

2
[ 1196-69-6 ]
[ 2840-44-0 ]
C₁₉H₁₄FNO [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2016,vol. 26,p. 5703 - 5706

3
[ 1196-69-6 ]
[ 2840-44-0 ]
(2E)-7-fluoro-2-(1H-indol-5-ylmethylidene)-1.2,3,4-tetrahydronaphthalen-1-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide; In ethanol; at 20℃;	Sodium hydroxide (8 M, 0.6 mL) was added to a mixture of 7-fluoro-1- tetralone (82 mg, 0.5 mmol) and indole-5-carboxaldehyde (73 mg, 0.5 mmol) in three(3)mL of EtOH and stirred at room temperature overnight. The resulting precipitate wascollected via filtration, and washed with EtOH and water to yield Compound 7 as a fine orange solid.?H NMR (400MHz, DMSO-d6): E2.92-2.95 (m, 2H), 3.18-3.21 (m, 2H), 6.52 (s, 1H), 7.31 (d, J= 1.6 Hz, 1H), 7.41-7.49 (m, 4H), 7.64 (dd, J 8.8, 2.4 Hz, 1H), 7.81 (s, 1H), 7.89 (s, 1H), 11.31 (br s, 1H). ESI(+)-MS m/z calc?d for C,9H,4FNO: 291.33;found: 293.3 (M+2H), 584.6 (2M+2H)2.

Reference： [1]Patent: WO2017/69913,2017,A1 .Location in patent: Page/Page column 13; 14

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Isomers

Technical Information

? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Fischer Indole Synthesis ? Grignard Reaction ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Julia-Kocienski Olefination ? Knoevenagel Condensation ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nozaki-Hiyama-Kishi Reaction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reformatsky Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Stetter Reaction ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

Historical Records

Related Functional Groups of
[ 1196-69-6 ]

Aldehydes

[ 1196-70-9 ]

1H-Indole-6-carbaldehyde

Similarity: 1.00

[ 1074-86-8 ]

1H-Indole-4-carbaldehyde

Similarity: 0.93

[ 21005-45-8 ]

1-Methyl-1H-indole-6-carbaldehyde

Similarity: 0.93

[ 90923-75-4 ]

1-Methyl-1H-indole-5-carbaldehyde

Similarity: 0.93

[ 854778-47-5 ]

1-Ethyl-1H-indole-6-carbaldehyde

Similarity: 0.91

Related Parent Nucleus of
[ 1196-69-6 ]

Indoles

[ 1196-70-9 ]

1H-Indole-6-carbaldehyde

Similarity: 1.00

[ 1074-86-8 ]

1H-Indole-4-carbaldehyde

Similarity: 0.93

[ 21005-45-8 ]

1-Methyl-1H-indole-6-carbaldehyde

Similarity: 0.93

[ 90923-75-4 ]

1-Methyl-1H-indole-5-carbaldehyde

Similarity: 0.93

[ 854778-47-5 ]

1-Ethyl-1H-indole-6-carbaldehyde

Similarity: 0.91

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P337 + P313	IF eye irritation persists: Get medical advice/attention.
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[ CAS No. 1196-69-6 ] {[proInfo.proName]}

Quality Control of [ 1196-69-6 ]

Related Doc. of [ 1196-69-6 ]

Product Details of [ 1196-69-6 ]

Calculated chemistry of [ 1196-69-6 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1196-69-6 ]

Application In Synthesis of [ 1196-69-6 ]

[ 1196-69-6 ] Synthesis Path-Downstream 1~3

Technical Information

Related Functional Groups of [ 1196-69-6 ]

Aldehydes

Related Parent Nucleus of [ 1196-69-6 ]

Indoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 1196-69-6 ]

Related Parent Nucleus of
[ 1196-69-6 ]